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

C20H27N5O4S — CID 7025956

IUPAC(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4S/c1-10-17(25(28)29)11(2)24(23-10)9-15(26)22-19-16(18(21)27)13-7-6-12(20(3,4)5)8-14(13)30-19/h12H,6-9H2,1-5H3,(H2,21,27)(H,22,26)/t12-/m0/s1
InChIKeyGFGBCRQPHVUXMW-LBPRGKRZSA-N
MW433.53 g/mol
LogP3.36
Rot. Bonds5

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

(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7025956) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7025956
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4S/c1-10-17(25(28)29)11(2)24(23-10)9-15(26)22-19-16(18(21)27)13-7-6-12(20(3,4)5)8-14(13)30-19/h12H,6-9H2,1-5H3,(H2,21,27)(H,22,26)/t12-/m0/s1
InChIKeyGFGBCRQPHVUXMW-LBPRGKRZSA-N
XLogP3.36
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.36
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'}

Analyze (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

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
ethyl (6S)-2-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111100
6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4626141
1-[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 177230191
6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5014259
methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301
4-[(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3675339
6-tert-butyl-2-(3-cyclopentylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3607675
6-tert-butyl-2-(3-chloropropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4695051
(6S)-6-tert-butyl-2-[(2-cyanoacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 100804713
6-methyl-2-[[2-(5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4312234

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (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) is (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GFGBCRQPHVUXMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-10-17(25(28)29)11(2)24(23-10)9-15(26)22-19-16(18(21)27)13-7-6-12(20(3,4)5)8-14(13)30-19/h12H,6-9H2,1-5H3,(H2,21,27)(H,22,26)/t12-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7025956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).