6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C24H15ClN2O4S2 — CID 90931776

IUPAC6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESC=CC=C(SC)c1cc2c3c(c(-c4cccs4)cc4c3c1C(=O)N(C)C4=O)C(=O)N(Cl)C2=O
InChIInChI=1S/C24H15ClN2O4S2/c1-4-6-15(32-3)11-9-14-18-17-13(21(28)26(2)23(30)19(11)17)10-12(16-7-5-8-33-16)20(18)24(31)27(25)22(14)29/h4-10H,1H2,2-3H3
InChIKeyVMJYYOABQCQWDX-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.43
Rot. Bonds4

About 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 90931776) has the molecular formula C24H15ClN2O4S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
PubChem CID90931776
Molecular FormulaC24H15ClN2O4S2
Molecular Weight494.98 g/mol
Exact Mass494.02
IUPAC Name6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
SMILESC=CC=C(SC)c1cc2c3c(c(-c4cccs4)cc4c3c1C(=O)N(C)C4=O)C(=O)N(Cl)C2=O
InChIInChI=1S/C24H15ClN2O4S2/c1-4-6-15(32-3)11-9-14-18-17-13(21(28)26(2)23(30)19(11)17)10-12(16-7-5-8-33-16)20(18)24(31)27(25)22(14)29/h4-10H,1H2,2-3H3
InChIKeyVMJYYOABQCQWDX-UHFFFAOYSA-N
XLogP5.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-5-thiophen-2-ylthiophene-3,4-diamine
CID 145071249
2,5-bis(2-hexyldecyl)-4-[5-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]thiophen-2-yl]-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 143787256
2-[(4E)-4-[2-(6,13-dimethyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-5,6-dihydrocyclopenta[b]thiophen-4-ylidene]-5,6-dihydrocyclopenta[b]thiophen-2-yl]-6,13-dimethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 130230581
N-(2-methyl-1,3-dioxoisoindol-4-yl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 7157916
7-[4-(3-chloropropoxy)phenyl]-3-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]-2-thiophen-2-ylpyrido[2,3-b]pyrazine
CID 142989811
1-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 86207596
6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54682086
1-methyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553020
ethene;5-methylthieno[2,3-c]pyrrole-4,6-dione
CID 144821069
2-but-3-enylsulfanyl-3-methyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 86777784
methyl (4E)-4-(4-methoxycarbonyl-1-methyl-2-oxo-5-thiophen-2-ylpyrrol-3-ylidene)-1-methyl-5-oxo-2-thiophen-2-ylpyrrole-3-carboxylate
CID 102496358
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553017

Frequently Asked Questions

What is the IUPAC name of 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 90931776) is 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is C=CC=C(SC)c1cc2c3c(c(-c4cccs4)cc4c3c1C(=O)N(C)C4=O)C(=O)N(Cl)C2=O.
What is the InChIKey of 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
The InChIKey is VMJYYOABQCQWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O4S2/c1-4-6-15(32-3)11-9-14-18-17-13(21(28)26(2)23(30)19(11)17)10-12(16-7-5-8-33-16)20(18)24(31)27(25)22(14)29/h4-10H,1H2,2-3H3.
What are the key properties of 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?
6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 494.98 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-13-methyl-2-(1-methylsulfanylbuta-1,3-dienyl)-9-thiophen-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 90931776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).