3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide

C20H13ClN2O2S2 — CID 1016206

IUPAC3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1cccs1
InChIInChI=1S/C20H13ClN2O2S2/c21-17-14-4-1-2-5-15(14)27-18(17)20(25)23-13-9-7-12(8-10-13)22-19(24)16-6-3-11-26-16/h1-11H,(H,22,24)(H,23,25)
InChIKeyBPYBYFWOCCPHHK-UHFFFAOYSA-N
MW412.92 g/mol
LogP6.12
Rot. Bonds4

About 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 1016206) has the molecular formula C20H13ClN2O2S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID1016206
Molecular FormulaC20H13ClN2O2S2
Molecular Weight412.92 g/mol
Exact Mass412.01
IUPAC Name3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1cccs1
InChIInChI=1S/C20H13ClN2O2S2/c21-17-14-4-1-2-5-15(14)27-18(17)20(25)23-13-9-7-12(8-10-13)22-19(24)16-6-3-11-26-16/h1-11H,(H,22,24)(H,23,25)
InChIKeyBPYBYFWOCCPHHK-UHFFFAOYSA-N
XLogP6.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-chloro-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55428790
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 134010363
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide (CID 1016206) is 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1cccs1.
What is the InChIKey of 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BPYBYFWOCCPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2S2/c21-17-14-4-1-2-5-15(14)27-18(17)20(25)23-13-9-7-12(8-10-13)22-19(24)16-6-3-11-26-16/h1-11H,(H,22,24)(H,23,25).
What are the key properties of 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1016206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).