N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C17H10BrClFN3OS2 — CID 16557677

IUPACN-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccnn1Cc1cc(Br)cs1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H10BrClFN3OS2/c18-9-5-11(25-8-9)7-23-14(3-4-21-23)22-17(24)16-15(19)12-2-1-10(20)6-13(12)26-16/h1-6,8H,7H2,(H,22,24)
InChIKeyHKVJHUPGTWUJET-UHFFFAOYSA-N
MW470.78 g/mol
LogP6.01
Rot. Bonds4

About N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 16557677) has the molecular formula C17H10BrClFN3OS2 and a molecular weight of 470.78 g/mol. Its IUPAC name is N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID16557677
Molecular FormulaC17H10BrClFN3OS2
Molecular Weight470.78 g/mol
Exact Mass468.91
IUPAC NameN-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccnn1Cc1cc(Br)cs1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H10BrClFN3OS2/c18-9-5-11(25-8-9)7-23-14(3-4-21-23)22-17(24)16-15(19)12-2-1-10(20)6-13(12)26-16/h1-6,8H,7H2,(H,22,24)
InChIKeyHKVJHUPGTWUJET-UHFFFAOYSA-N
XLogP6.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-6-chloropyridine-3-carboxamide
CID 16557673
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3-chloro-6-fluoro-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 30183181
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 35132079
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
3-chloro-6-fluoro-N-quinolin-8-yl-1-benzothiophene-2-carboxamide
CID 26123631
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-2-(3-methoxyphenyl)acetamide
CID 18190050
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
6-bromo-3-chloro-N-pyrimidin-2-yl-1-benzothiophene-2-carboxamide
CID 2970899

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 16557677) is N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(Nc1ccnn1Cc1cc(Br)cs1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is HKVJHUPGTWUJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClFN3OS2/c18-9-5-11(25-8-9)7-23-14(3-4-21-23)22-17(24)16-15(19)12-2-1-10(20)6-13(12)26-16/h1-6,8H,7H2,(H,22,24).
What are the key properties of N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 470.78 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16557677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).