N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide

C23H24N4O4S — CID 136834445

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C)C4)cc(=O)[nH]2)cc1
InChIInChI=1S/C23H24N4O4S/c1-12-3-8-15-17(9-12)32-23(20(15)21(24)29)27-22(30)16-11-19(28)26-18(25-16)10-13-4-6-14(31-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H2,24,29)(H,27,30)(H,25,26,28)
InChIKeyVMMPSVDLCRCCAN-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.91
Rot. Bonds6

About N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136834445) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136834445
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(Cc2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C)C4)cc(=O)[nH]2)cc1
InChIInChI=1S/C23H24N4O4S/c1-12-3-8-15-17(9-12)32-23(20(15)21(24)29)27-22(30)16-11-19(28)26-18(25-16)10-13-4-6-14(31-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H2,24,29)(H,27,30)(H,25,26,28)
InChIKeyVMMPSVDLCRCCAN-UHFFFAOYSA-N
XLogP2.91
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834539
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725810
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725809
(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184362
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
6-methyl-2-[(4-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3283000
2-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
2-acetamido-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3597995
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide (CID 136834445) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is COc1ccc(Cc2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC(C)C4)cc(=O)[nH]2)cc1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is VMMPSVDLCRCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-12-3-8-15-17(9-12)32-23(20(15)21(24)29)27-22(30)16-11-19(28)26-18(25-16)10-13-4-6-14(31-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H2,24,29)(H,27,30)(H,25,26,28).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).