(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

C17H19ClN4OS — CID 51390617

IUPAC(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCc1nn([C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl
InChIInChI=1S/C17H19ClN4OS/c1-9-4-5-12-13(7-19)17(24-15(12)6-9)20-16(23)11(3)22-8-14(18)10(2)21-22/h8-9,11H,4-6H2,1-3H3,(H,20,23)/t9-,11+/m0/s1
InChIKeyJUNUQLBKCPJZNQ-GXSJLCMTSA-N
MW362.89 g/mol
LogP4.10
Rot. Bonds3

About (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide

(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide (PubChem CID 51390617) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
PubChem CID51390617
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
SMILESCc1nn([C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl
InChIInChI=1S/C17H19ClN4OS/c1-9-4-5-12-13(7-19)17(24-15(12)6-9)20-16(23)11(3)22-8-14(18)10(2)21-22/h8-9,11H,4-6H2,1-3H3,(H,20,23)/t9-,11+/m0/s1
InChIKeyJUNUQLBKCPJZNQ-GXSJLCMTSA-N
XLogP4.10
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide with MolForge

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Related Compounds

(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(methylamino)propanamide
CID 62639518
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-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675562
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imidazole-1-carboxamide
CID 81258154
4-chloro-N-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
CID 996368
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9331780
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The IUPAC name of (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) is (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The canonical SMILES for (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is Cc1nn([C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl.
What is the InChIKey of (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
The InChIKey is JUNUQLBKCPJZNQ-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-9-4-5-12-13(7-19)17(24-15(12)6-9)20-16(23)11(3)22-8-14(18)10(2)21-22/h8-9,11H,4-6H2,1-3H3,(H,20,23)/t9-,11+/m0/s1.
What are the key properties of (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide?
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide has a molecular weight of 362.89 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide is sourced from PubChem (CID 51390617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).