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

C21H25N3O5S — CID 2237183

IUPAC(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-21(2,3)12-6-7-13-16(10-12)30-20(17(13)18(22)25)23-19(26)11-5-8-15(29-4)14(9-11)24(27)28/h5,8-9,12H,6-7,10H2,1-4H3,(H2,22,25)(H,23,26)/t12-/m1/s1
InChIKeyFDPXBGJRNVWQSL-GFCCVEGCSA-N
MW431.51 g/mol
LogP4.17
Rot. Bonds5

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

(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2237183) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2237183
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O5S/c1-21(2,3)12-6-7-13-16(10-12)30-20(17(13)18(22)25)23-19(26)11-5-8-15(29-4)14(9-11)24(27)28/h5,8-9,12H,6-7,10H2,1-4H3,(H2,22,25)(H,23,26)/t12-/m1/s1
InChIKeyFDPXBGJRNVWQSL-GFCCVEGCSA-N
XLogP4.17
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019527
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860837
6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17274719
2-[(4-methoxy-3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4527824
(6R)-2-[(3,4-dimethoxybenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27526841
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
(6R)-6-tert-butyl-2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1008935
2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850809
6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776365
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3569363
methyl (6R)-6-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358783

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2237183) is (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-].
What is the InChIKey of (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FDPXBGJRNVWQSL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-21(2,3)12-6-7-13-16(10-12)30-20(17(13)18(22)25)23-19(26)11-5-8-15(29-4)14(9-11)24(27)28/h5,8-9,12H,6-7,10H2,1-4H3,(H2,22,25)(H,23,26)/t12-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2237183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).