6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H19N5O4S — CID 4312234

IUPAC6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C16H19N5O4S/c1-8-3-4-10-11(5-8)26-16(14(10)15(17)23)18-13(22)7-20-9(2)6-12(19-20)21(24)25/h6,8H,3-5,7H2,1-2H3,(H2,17,23)(H,18,22)
InChIKeyATBLJEOQJCLETJ-UHFFFAOYSA-N
MW377.43 g/mol
LogP2.02
Rot. Bonds5

About 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4312234) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4312234
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2
InChIInChI=1S/C16H19N5O4S/c1-8-3-4-10-11(5-8)26-16(14(10)15(17)23)18-13(22)7-20-9(2)6-12(19-20)21(24)25/h6,8H,3-5,7H2,1-2H3,(H2,17,23)(H,18,22)
InChIKeyATBLJEOQJCLETJ-UHFFFAOYSA-N
XLogP2.02
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6550724
ethyl (6R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1132581
ethyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111120
methyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111124
3-[2-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2495679
6-methyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43951093
methyl 2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123013
3-[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2495684
(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7025956
6-methyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19237202
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 996282

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4312234) is 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CCC(C)C2.
What is the InChIKey of 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ATBLJEOQJCLETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-8-3-4-10-11(5-8)26-16(14(10)15(17)23)18-13(22)7-20-9(2)6-12(19-20)21(24)25/h6,8H,3-5,7H2,1-2H3,(H2,17,23)(H,18,22).
What are the key properties of 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4312234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).