(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H22ClN3O4S — CID 1008935

IUPAC(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)10-4-6-12-15(8-10)29-19(16(12)17(22)25)23-18(26)13-9-11(24(27)28)5-7-14(13)21/h5,7,9-10H,4,6,8H2,1-3H3,(H2,22,25)(H,23,26)/t10-/m1/s1
InChIKeyWSHOMCJJMRJFSS-SNVBAGLBSA-N
MW435.93 g/mol
LogP4.81
Rot. Bonds4

About (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1008935) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1008935
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1
InChIInChI=1S/C20H22ClN3O4S/c1-20(2,3)10-4-6-12-15(8-10)29-19(16(12)17(22)25)23-18(26)13-9-11(24(27)28)5-7-14(13)21/h5,7,9-10H,4,6,8H2,1-3H3,(H2,22,25)(H,23,26)/t10-/m1/s1
InChIKeyWSHOMCJJMRJFSS-SNVBAGLBSA-N
XLogP4.81
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
6-tert-butyl-2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4626141
2-[(2,5-dichlorobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470563
2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5183528
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylfuran-3-carboxamide
CID 2862413
(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2237183
2-[(2,4-dinitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3609296
methyl 3-carbamoyl-2-[(2-chloro-5-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018133
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862685
N-[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 26020831

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1008935) is (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WSHOMCJJMRJFSS-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-20(2,3)10-4-6-12-15(8-10)29-19(16(12)17(22)25)23-18(26)13-9-11(24(27)28)5-7-14(13)21/h5,7,9-10H,4,6,8H2,1-3H3,(H2,22,25)(H,23,26)/t10-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 435.93 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1008935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).