N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide

C18H17ClN2O2S2 — CID 17274787

IUPACN-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=O)c3cccs3)cccc2c1Cl
InChIInChI=1S/C18H17ClN2O2S2/c1-18(2,3)21-17(23)15-13(19)10-6-4-7-11(14(10)25-15)20-16(22)12-8-5-9-24-12/h4-9H,1-3H3,(H,20,22)(H,21,23)
InChIKeyWQXXHGPJFRGECB-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.40
Rot. Bonds3

About N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide

N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide (PubChem CID 17274787) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
PubChem CID17274787
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC NameN-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1sc2c(NC(=O)c3cccs3)cccc2c1Cl
InChIInChI=1S/C18H17ClN2O2S2/c1-18(2,3)21-17(23)15-13(19)10-6-4-7-11(14(10)25-15)20-16(22)12-8-5-9-24-12/h4-9H,1-3H3,(H,20,22)(H,21,23)
InChIKeyWQXXHGPJFRGECB-UHFFFAOYSA-N
XLogP5.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-chloro-7-[(3,4,5-triethoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17274391
N-tert-butyl-3-chloro-7-[(3,5-dibromo-2-methoxybenzoyl)amino]-1-benzothiophene-2-carboxamide
CID 17313655
7-[[2-(4-bromophenoxy)-2-methylpropanoyl]amino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17336196
N-tert-butyl-3-chloro-7-[(4-fluorobenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098690
N-tert-butyl-3-chloro-7-[[2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 17336185
N-tert-butyl-3-chloro-7-[(4-propan-2-ylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098591
N-[2-(tert-butylcarbamoyl)-3-chloro-1-benzothiophen-7-yl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17274417
N-tert-butyl-3-chloro-7-[(2-chloro-4-methylbenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17274281
N-tert-butyl-3-chloro-7-[(3-propan-2-yloxybenzoyl)carbamothioylamino]-1-benzothiophene-2-carboxamide
CID 17098540
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
7-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-N-tert-butyl-3-chloro-1-benzothiophene-2-carboxamide
CID 17274177

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide (CID 17274787) is N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide is CC(C)(C)NC(=O)c1sc2c(NC(=O)c3cccs3)cccc2c1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide?
The InChIKey is WQXXHGPJFRGECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-18(2,3)21-17(23)15-13(19)10-6-4-7-11(14(10)25-15)20-16(22)12-8-5-9-24-12/h4-9H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide?
N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide has a molecular weight of 392.93 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-7-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17274787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).