6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H22N4O3S2 — CID 136685487

IUPAC6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)c2C(N)=O)C1
InChIInChI=1S/C22H22N4O3S2/c1-12-7-8-14-16(9-12)31-21(19(14)20(23)29)25-18(28)11-30-22-24-15(10-17(27)26-22)13-5-3-2-4-6-13/h2-6,10,12H,7-9,11H2,1H3,(H2,23,29)(H,25,28)(H,24,26,27)
InChIKeyNEAZRFAQBWRUJF-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.45
Rot. Bonds6

About 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 136685487) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID136685487
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)c2C(N)=O)C1
InChIInChI=1S/C22H22N4O3S2/c1-12-7-8-14-16(9-12)31-21(19(14)20(23)29)25-18(28)11-30-22-24-15(10-17(27)26-22)13-5-3-2-4-6-13/h2-6,10,12H,7-9,11H2,1H3,(H2,23,29)(H,25,28)(H,24,26,27)
InChIKeyNEAZRFAQBWRUJF-UHFFFAOYSA-N
XLogP3.45
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-2-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135830229
2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 136685176
6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 136686101
methyl 6-methyl-2-[[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136686127
methyl 2-[[2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136686654
(6S)-2-[[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40919483
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 40591489
(6S)-2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9347302
2-(3-indol-1-ylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 84560843
(6S)-2-[(2-benzamidooxyacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40799317
6-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19727766
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide
CID 28924937

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 136685487) is 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NEAZRFAQBWRUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-12-7-8-14-16(9-12)31-21(19(14)20(23)29)25-18(28)11-30-22-24-15(10-17(27)26-22)13-5-3-2-4-6-13/h2-6,10,12H,7-9,11H2,1H3,(H2,23,29)(H,25,28)(H,24,26,27).
What are the key properties of 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 136685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).