(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H24N4O2S — CID 9152530

IUPAC(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C18H24N4O2S/c1-10-5-6-14-13(7-10)8-15(25-14)18(24)19-9-16(23)20-17-11(2)21-22(4)12(17)3/h8,10H,5-7,9H2,1-4H3,(H,19,24)(H,20,23)/t10-/m0/s1
InChIKeySNBAWVLEPMGSEB-JTQLQIEISA-N
MW360.48 g/mol
LogP2.59
Rot. Bonds4

About (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 9152530) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID9152530
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(s1)CC[C@H](C)C2
InChIInChI=1S/C18H24N4O2S/c1-10-5-6-14-13(7-10)8-15(25-14)18(24)19-9-16(23)20-17-11(2)21-22(4)12(17)3/h8,10H,5-7,9H2,1-4H3,(H,19,24)(H,20,23)/t10-/m0/s1
InChIKeySNBAWVLEPMGSEB-JTQLQIEISA-N
XLogP2.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9152421
5-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 134026876
(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97156049
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
2-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55348325
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
(5R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97123834
(5R)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9080270
N-[(2-hydroxycyclohexyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64927534
(5S)-N-[(2R)-2,3-dihydroxy-2-methylpropyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97102523
N-(4-hydroxybutyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106843000
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 9152530) is (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2c(s1)CC[C@H](C)C2.
What is the InChIKey of (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SNBAWVLEPMGSEB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-10-5-6-14-13(7-10)8-15(25-14)18(24)19-9-16(23)20-17-11(2)21-22(4)12(17)3/h8,10H,5-7,9H2,1-4H3,(H,19,24)(H,20,23)/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9152530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).