N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H34N2O2S — CID 4525376

IUPACN,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(C)(C)C)CCC(C(C)(C)C)C2
InChIInChI=1S/C25H34N2O2S/c1-15-10-8-9-11-17(15)21(28)26-23-20(22(29)27-25(5,6)7)18-13-12-16(24(2,3)4)14-19(18)30-23/h8-11,16H,12-14H2,1-7H3,(H,26,28)(H,27,29)
InChIKeyRRWZTRCWQZKYSP-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.99
Rot. Bonds3

About N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4525376) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4525376
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC NameN,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(C)(C)C)CCC(C(C)(C)C)C2
InChIInChI=1S/C25H34N2O2S/c1-15-10-8-9-11-17(15)21(28)26-23-20(22(29)27-25(5,6)7)18-13-12-16(24(2,3)4)14-19(18)30-23/h8-11,16H,12-14H2,1-7H3,(H,26,28)(H,27,29)
InChIKeyRRWZTRCWQZKYSP-UHFFFAOYSA-N
XLogP5.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N,6-ditert-butyl-2-[(2-methylbenzoyl)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

6-tert-butyl-2-[(2-methylbenzoyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3619652
6-tert-butyl-N-ethyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2898947
6-tert-butyl-N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3451626
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 1221226
N-[6-tert-butyl-3-(2-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 4650865
N-[6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 2898552
2-[(4-bromobenzoyl)amino]-N,6-ditert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4524904
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
(6S)-6-tert-butyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7334028
N-[(6S)-3-(4-benzylpiperazine-1-carbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylbenzamide
CID 28924971
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4138252
6-tert-butyl-N-ethyl-2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2899401

Frequently Asked Questions

What is the IUPAC name of N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4525376) is N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NC(C)(C)C)CCC(C(C)(C)C)C2.
What is the InChIKey of N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RRWZTRCWQZKYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-15-10-8-9-11-17(15)21(28)26-23-20(22(29)27-25(5,6)7)18-13-12-16(24(2,3)4)14-19(18)30-23/h8-11,16H,12-14H2,1-7H3,(H,26,28)(H,27,29).
What are the key properties of N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 426.63 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-ditert-butyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4525376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).