3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

C19H14ClFN4O2S — CID 158048383

IUPAC3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C19H14ClFN4O2S/c20-12-2-4-16(24-9-12)25-19(27)17-10(5-6-28-17)8-15(26)13-3-1-11(18(22)23)7-14(13)21/h1-7,9H,8H2,(H3,22,23)(H,24,25,27)
InChIKeySVZPURUXRZWODL-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.90
Rot. Bonds6

About 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 158048383) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID158048383
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC Name3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C19H14ClFN4O2S/c20-12-2-4-16(24-9-12)25-19(27)17-10(5-6-28-17)8-15(26)13-3-1-11(18(22)23)7-14(13)21/h1-7,9H,8H2,(H3,22,23)(H,24,25,27)
InChIKeySVZPURUXRZWODL-UHFFFAOYSA-N
XLogP3.90
TPSA108.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-5-propylthiophene-3-carboxamide
CID 1246828
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
3-chloro-4-fluoro-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
CID 1244206
3-chloro-N-(3-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 4557860
4-keto-N-(3-methyl-2-pyridyl)-4-(2-thienyl)butyramide
CID 18106997
N-(3-chloro-2-pyridinyl)-2-phenyl-2-(phenylsulfanyl)acetamide
CID 3915320
3-chloro-N-(pyridin-2-yl)-1-benzothiophene-2-carboxamide
CID 805019
N-(5-chloropyridin-2-yl)-3-(4-(N,N-dimethylcarbamimidoyl)benzamido)thiophene-2-carboxamide
CID 18728144
3-chloro-N-(4-methylpyridin-2-yl)-1-benzothiophene-2-carboxamide
CID 698273
3-chloro-N-(5-methylpyridin-2-yl)-1-benzothiophene-2-carboxamide
CID 903387
N-[5-[(3-fluorobenzoyl)amino]-4-methyl-2-pyridinyl]thiophene-2-carboxamide
CID 1449379
N-(5-chloropyridin-2-yl)-2-(2-methoxyethylsulfanyl)benzamide
CID 1803128

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (CID 158048383) is 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is [H]/N=C(\N)c1ccc(C(=O)Cc2ccsc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is SVZPURUXRZWODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c20-12-2-4-16(24-9-12)25-19(27)17-10(5-6-28-17)8-15(26)13-3-1-11(18(22)23)7-14(13)21/h1-7,9H,8H2,(H3,22,23)(H,24,25,27).
What are the key properties of 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamimidoyl-2-fluorophenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 158048383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).