S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate

C57H49N7O6S3 — CID 166686417

IUPACS-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1ccccc1/C1=C2\C=CC(=N2)/C(c2ccccc2NC(=O)CSC(C)=O)=c2/cc/c([nH]2)=C(\c2ccccc2C)C2C=C/C(=C(\c3ccccc3NC(=O)CSC(C)=O)c3ccc1[nH]3)N2
InChIInChI=1S/C57H49N7O6S3/c1-32-13-5-6-14-36(32)54-43-21-23-45(58-43)55(37-15-7-10-18-40(37)62-51(68)29-71-33(2)65)47-25-27-49(60-47)57(39-17-9-12-20-42(39)64-53(70)31-73-35(4)67)50-28-26-48(61-50)56(46-24-22-44(54)59-46)38-16-8-11-19-41(38)63-52(69)30-72-34(3)66/h5-28,43,58-60H,29-31H2,1-4H3,(H,62,68)(H,63,69)(H,64,70)/b54-44-,55-45-,56-46-,57-50-
InChIKeyRIROQGUQQKKPPO-NIRSQNBXSA-N
MW1024.26 g/mol
LogP8.48
Rot. Bonds13

About S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate

S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate (PubChem CID 166686417) has the molecular formula C57H49N7O6S3 and a molecular weight of 1024.26 g/mol. Its IUPAC name is S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate
PubChem CID166686417
Molecular FormulaC57H49N7O6S3
Molecular Weight1024.26 g/mol
Exact Mass1023.29
IUPAC NameS-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1ccccc1/C1=C2\C=CC(=N2)/C(c2ccccc2NC(=O)CSC(C)=O)=c2/cc/c([nH]2)=C(\c2ccccc2C)C2C=C/C(=C(\c3ccccc3NC(=O)CSC(C)=O)c3ccc1[nH]3)N2
InChIInChI=1S/C57H49N7O6S3/c1-32-13-5-6-14-36(32)54-43-21-23-45(58-43)55(37-15-7-10-18-40(37)62-51(68)29-71-33(2)65)47-25-27-49(60-47)57(39-17-9-12-20-42(39)64-53(70)31-73-35(4)67)50-28-26-48(61-50)56(46-24-22-44(54)59-46)38-16-8-11-19-41(38)63-52(69)30-72-34(3)66/h5-28,43,58-60H,29-31H2,1-4H3,(H,62,68)(H,63,69)(H,64,70)/b54-44-,55-45-,56-46-,57-50-
InChIKeyRIROQGUQQKKPPO-NIRSQNBXSA-N
XLogP8.48
TPSA194.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001024.26
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate with MolForge

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Related Compounds

S-(2-anilino-2-oxoethyl) ethanethioate
CID 54462547
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
N-(2-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)sulfanyl]acetamide
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[2-(2-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
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2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
N'-(3,5-dimethylphenyl)-N-(2-methylphenyl)propanediamide
CID 108952910
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
2-(2-acetamidophenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 126190550
2-[4-(methylamino)piperidin-1-yl]-N-(2-methylphenyl)acetamide
CID 60818956
(3R)-N-(2,4-dimethylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenylpropanamide
CID 129450089

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate (CID 166686417) is S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)Nc1ccccc1/C1=C2\C=CC(=N2)/C(c2ccccc2NC(=O)CSC(C)=O)=c2/cc/c([nH]2)=C(\c2ccccc2C)C2C=C/C(=C(\c3ccccc3NC(=O)CSC(C)=O)c3ccc1[nH]3)N2.
What is the InChIKey of S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate?
The InChIKey is RIROQGUQQKKPPO-NIRSQNBXSA-N. The full InChI is InChI=1S/C57H49N7O6S3/c1-32-13-5-6-14-36(32)54-43-21-23-45(58-43)55(37-15-7-10-18-40(37)62-51(68)29-71-33(2)65)47-25-27-49(60-47)57(39-17-9-12-20-42(39)64-53(70)31-73-35(4)67)50-28-26-48(61-50)56(46-24-22-44(54)59-46)38-16-8-11-19-41(38)63-52(69)30-72-34(3)66/h5-28,43,58-60H,29-31H2,1-4H3,(H,62,68)(H,63,69)(H,64,70)/b54-44-,55-45-,56-46-,57-50-.
What are the key properties of S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate?
S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate has a molecular weight of 1024.26 g/mol, XLogP of 8.48, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[(4Z,10Z,15Z,19Z)-10,15-bis[2-[(2-acetylsulfanylacetyl)amino]phenyl]-20-(2-methylphenyl)-1,21,22,24-tetrahydroporphyrin-5-yl]anilino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 166686417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).