5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide

C16H15ClN4OS2 — CID 53470373

IUPAC5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1
InChIInChI=1S/C16H15ClN4OS2/c1-8-3-4-9-10(6-18)15(24-12(9)5-8)21-14(22)13-11(17)7-19-16(20-13)23-2/h7-8H,3-5H2,1-2H3,(H,21,22)
InChIKeyXRDAWDREAVRCDA-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.16
Rot. Bonds3

About 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 53470373) has the molecular formula C16H15ClN4OS2 and a molecular weight of 378.91 g/mol. Its IUPAC name is 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID53470373
Molecular FormulaC16H15ClN4OS2
Molecular Weight378.91 g/mol
Exact Mass378.04
IUPAC Name5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1
InChIInChI=1S/C16H15ClN4OS2/c1-8-3-4-9-10(6-18)15(24-12(9)5-8)21-14(22)13-11(17)7-19-16(20-13)23-2/h7-8H,3-5H2,1-2H3,(H,21,22)
InChIKeyXRDAWDREAVRCDA-UHFFFAOYSA-N
XLogP4.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide with MolForge

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Related Compounds

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
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969406
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethylbenzamide
CID 969405
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(methylamino)propanamide
CID 62639518
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dimethoxybenzamide
CID 3461726
3,5-dichloro-N-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-methoxybenzamide
CID 30401325
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 51390617
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 53470373) is 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)n1.
What is the InChIKey of 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is XRDAWDREAVRCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS2/c1-8-3-4-9-10(6-18)15(24-12(9)5-8)21-14(22)13-11(17)7-19-16(20-13)23-2/h7-8H,3-5H2,1-2H3,(H,21,22).
What are the key properties of 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 378.91 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 53470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).