6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione

C72H57N11O3S6 — CID 174005707

IUPAC6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione
SMILESCCN1C(=O)/C(=N/c2ncc(-c3sc(N(c4ccc(C)cc4)c4ccc(CC5CCC6CC7C(=O)C(=O)/C(=N\c8ncc(-c9sc(N(c%10ccc(C)cc%10)c%10ccc(C)cc%10)c%10ccccc9%10)c9nsnc89)C7CC6C5)cc4)c4ccccc34)c3nsnc23)SC1=S
InChIInChI=1S/C72H57N11O3S6/c1-5-81-69(86)68(90-72(81)87)76-67-61-58(78-92-80-61)56(37-74-67)65-50-11-7-9-13-52(50)71(89-65)83(47-28-18-40(4)19-29-47)48-30-21-41(22-31-48)32-42-20-23-43-34-54-53(35-44(43)33-42)59(63(85)62(54)84)75-66-60-57(77-91-79-60)55(36-73-66)64-49-10-6-8-12-51(49)70(88-64)82(45-24-14-38(2)15-25-45)46-26-16-39(3)17-27-46/h6-19,21-22,24-31,36-37,42-44,53-54H,5,20,23,32-35H2,1-4H3/b75-59-,76-68-
InChIKeyMDGUMKLFZRNIDS-RTXAESFCSA-N
MW1316.72 g/mol
LogP18.55
Rot. Bonds13

About 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione

6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione (PubChem CID 174005707) has the molecular formula C72H57N11O3S6 and a molecular weight of 1316.72 g/mol. Its IUPAC name is 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione.

Molecular Properties

Compound Name6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione
PubChem CID174005707
Molecular FormulaC72H57N11O3S6
Molecular Weight1316.72 g/mol
Exact Mass1315.30
IUPAC Name6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione
SMILESCCN1C(=O)/C(=N/c2ncc(-c3sc(N(c4ccc(C)cc4)c4ccc(CC5CCC6CC7C(=O)C(=O)/C(=N\c8ncc(-c9sc(N(c%10ccc(C)cc%10)c%10ccc(C)cc%10)c%10ccccc9%10)c9nsnc89)C7CC6C5)cc4)c4ccccc34)c3nsnc23)SC1=S
InChIInChI=1S/C72H57N11O3S6/c1-5-81-69(86)68(90-72(81)87)76-67-61-58(78-92-80-61)56(37-74-67)65-50-11-7-9-13-52(50)71(89-65)83(47-28-18-40(4)19-29-47)48-30-21-41(22-31-48)32-42-20-23-43-34-54-53(35-44(43)33-42)59(63(85)62(54)84)75-66-60-57(77-91-79-60)55(36-73-66)64-49-10-6-8-12-51(49)70(88-64)82(45-24-14-38(2)15-25-45)46-26-16-39(3)17-27-46/h6-19,21-22,24-31,36-37,42-44,53-54H,5,20,23,32-35H2,1-4H3/b75-59-,76-68-
InChIKeyMDGUMKLFZRNIDS-RTXAESFCSA-N
XLogP18.55
TPSA162.99 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.72
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione?
The IUPAC name of 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione (CID 174005707) is 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione.
What is the SMILES notation for 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione?
The canonical SMILES for 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione is CCN1C(=O)/C(=N/c2ncc(-c3sc(N(c4ccc(C)cc4)c4ccc(CC5CCC6CC7C(=O)C(=O)/C(=N\c8ncc(-c9sc(N(c%10ccc(C)cc%10)c%10ccc(C)cc%10)c%10ccccc9%10)c9nsnc89)C7CC6C5)cc4)c4ccccc34)c3nsnc23)SC1=S.
What is the InChIKey of 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione?
The InChIKey is MDGUMKLFZRNIDS-RTXAESFCSA-N. The full InChI is InChI=1S/C72H57N11O3S6/c1-5-81-69(86)68(90-72(81)87)76-67-61-58(78-92-80-61)56(37-74-67)65-50-11-7-9-13-52(50)71(89-65)83(47-28-18-40(4)19-29-47)48-30-21-41(22-31-48)32-42-20-23-43-34-54-53(35-44(43)33-42)59(63(85)62(54)84)75-66-60-57(77-91-79-60)55(36-73-66)64-49-10-6-8-12-51(49)70(88-64)82(45-24-14-38(2)15-25-45)46-26-16-39(3)17-27-46/h6-19,21-22,24-31,36-37,42-44,53-54H,5,20,23,32-35H2,1-4H3/b75-59-,76-68-.
What are the key properties of 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione?
6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione has a molecular weight of 1316.72 g/mol, XLogP of 18.55, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(N-[3-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-2-benzothiophen-1-yl]-4-methylanilino)phenyl]methyl]-3-[[7-[3-(4-methyl-N-(4-methylphenyl)anilino)-2-benzothiophen-1-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,2-dione is sourced from PubChem (CID 174005707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).