4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

C20H14ClN3O2S2 — CID 71664582

IUPAC4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1
InChIInChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)
InChIKeySKAFXNGFXPGQIG-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.71
Rot. Bonds5

About 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide

4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 71664582) has the molecular formula C20H14ClN3O2S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID71664582
Molecular FormulaC20H14ClN3O2S2
Molecular Weight427.94 g/mol
Exact Mass427.02
IUPAC Name4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1
InChIInChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26)
InChIKeySKAFXNGFXPGQIG-UHFFFAOYSA-N
XLogP4.71
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3-carbamoylphenyl)methyl]-5-(3,5-dichlorophenyl)thiophene-2-carboxamide
CID 52680419
N-[(3-carbamoylphenyl)methyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 123882296
4-(2H-triazol-4-yl)-1-benzothiophene-2-carboxamide
CID 123624865
N-[(3-bromophenyl)methyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 11610434
N-[(3-aminophenyl)methyl]-5-(6-amino-2-pyridinyl)thiophene-2-carboxamide
CID 59849628
N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 11588022
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
CID 165154235
N-(2-aminoethyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803135
5-chloro-N-[(3-chlorophenyl)methyl]thiophene-2-carboxamide
CID 9165422
N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 143499422
4-amino-1-benzothiophene-2-carboxamide
CID 142819762
5-(6-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 11645815

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide (CID 71664582) is 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide is NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1.
What is the InChIKey of 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SKAFXNGFXPGQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S2/c21-18-8-11(6-7-23-18)10-24-20(26)16-5-4-15(27-16)12-2-1-3-14-13(12)9-17(28-14)19(22)25/h1-9H,10H2,(H2,22,25)(H,24,26).
What are the key properties of 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide?
4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-4-pyridinyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71664582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).