N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C37H32N4O2S3 — CID 18912238

IUPACN-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)N4c5ccccc5SC5C=CC=CC54)c3)c3ccccc3)c2C#N)C1
InChIInChI=1S/C37H32N4O2S3/c1-23-18-19-27-28(22-38)36(46-33(27)20-23)40-35(42)34(24-10-3-2-4-11-24)44-26-13-9-12-25(21-26)39-37(43)41-29-14-5-7-16-31(29)45-32-17-8-6-15-30(32)41/h2-17,21,23,29,31,34H,18-20H2,1H3,(H,39,43)(H,40,42)
InChIKeyOIFZWHWVVIJDFF-UHFFFAOYSA-N
MW660.89 g/mol
LogP9.22
Rot. Bonds6

About N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18912238) has the molecular formula C37H32N4O2S3 and a molecular weight of 660.89 g/mol. Its IUPAC name is N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18912238
Molecular FormulaC37H32N4O2S3
Molecular Weight660.89 g/mol
Exact Mass660.17
IUPAC NameN-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)N4c5ccccc5SC5C=CC=CC54)c3)c3ccccc3)c2C#N)C1
InChIInChI=1S/C37H32N4O2S3/c1-23-18-19-27-28(22-38)36(46-33(27)20-23)40-35(42)34(24-10-3-2-4-11-24)44-26-13-9-12-25(21-26)39-37(43)41-29-14-5-7-16-31(29)45-32-17-8-6-15-30(32)41/h2-17,21,23,29,31,34H,18-20H2,1H3,(H,39,43)(H,40,42)
InChIKeyOIFZWHWVVIJDFF-UHFFFAOYSA-N
XLogP9.22
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide with MolForge

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Related Compounds

N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897790
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299386
N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908693
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908670
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317505
N-[3-[2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18912203
N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18909731
N-[3-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18912108
2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 18908773
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18912238) is N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)N4c5ccccc5SC5C=CC=CC54)c3)c3ccccc3)c2C#N)C1.
What is the InChIKey of N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is OIFZWHWVVIJDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O2S3/c1-23-18-19-27-28(22-38)36(46-33(27)20-23)40-35(42)34(24-10-3-2-4-11-24)44-26-13-9-12-25(21-26)39-37(43)41-29-14-5-7-16-31(29)45-32-17-8-6-15-30(32)41/h2-17,21,23,29,31,34H,18-20H2,1H3,(H,39,43)(H,40,42).
What are the key properties of N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 660.89 g/mol, XLogP of 9.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18912238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).