N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide

C30H35ClN4O6S3 — CID 19119884

IUPACN-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3sc4c(c3C(=O)NC3CCS(=O)(=O)C3)CCC(C(C)(C)C)C4)n2)c1
InChIInChI=1S/C30H35ClN4O6S3/c1-17-6-5-7-18(12-17)15-44(40,41)29-32-14-22(31)25(34-29)27(37)35-28-24(26(36)33-20-10-11-43(38,39)16-20)21-9-8-19(30(2,3)4)13-23(21)42-28/h5-7,12,14,19-20H,8-11,13,15-16H2,1-4H3,(H,33,36)(H,35,37)
InChIKeyNBDMIMVXTWGGBL-UHFFFAOYSA-N
MW679.29 g/mol
LogP4.79
Rot. Bonds7

About N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide

N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (PubChem CID 19119884) has the molecular formula C30H35ClN4O6S3 and a molecular weight of 679.29 g/mol. Its IUPAC name is N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
PubChem CID19119884
Molecular FormulaC30H35ClN4O6S3
Molecular Weight679.29 g/mol
Exact Mass678.14
IUPAC NameN-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3sc4c(c3C(=O)NC3CCS(=O)(=O)C3)CCC(C(C)(C)C)C4)n2)c1
InChIInChI=1S/C30H35ClN4O6S3/c1-17-6-5-7-18(12-17)15-44(40,41)29-32-14-22(31)25(34-29)27(37)35-28-24(26(36)33-20-10-11-43(38,39)16-20)21-9-8-19(30(2,3)4)13-23(21)42-28/h5-7,12,14,19-20H,8-11,13,15-16H2,1-4H3,(H,33,36)(H,35,37)
InChIKeyNBDMIMVXTWGGBL-UHFFFAOYSA-N
XLogP4.79
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.29
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817666
(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010762
(6R)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010763
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119150
5-chloro-N-[(6R)-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 40850130
6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817716
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817704
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethylsulfonylpyrimidine-4-carboxamide
CID 40850020
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
6-tert-butyl-N-(2-chlorophenyl)-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4060880
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817737
6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4530052

Frequently Asked Questions

What is the IUPAC name of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (CID 19119884) is N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3sc4c(c3C(=O)NC3CCS(=O)(=O)C3)CCC(C(C)(C)C)C4)n2)c1.
What is the InChIKey of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The InChIKey is NBDMIMVXTWGGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O6S3/c1-17-6-5-7-18(12-17)15-44(40,41)29-32-14-22(31)25(34-29)27(37)35-28-24(26(36)33-20-10-11-43(38,39)16-20)21-9-8-19(30(2,3)4)13-23(21)42-28/h5-7,12,14,19-20H,8-11,13,15-16H2,1-4H3,(H,33,36)(H,35,37).
What are the key properties of N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide has a molecular weight of 679.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).