3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

C18H14ClN5O2S — CID 22596412

IUPAC3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C18H14ClN5O2S/c19-12-5-6-14(22-9-12)24-18(26)15-13(7-8-27-15)23-17(25)11-3-1-10(2-4-11)16(20)21/h1-9H,(H3,20,21)(H,23,25)(H,22,24,26)
InChIKeyLCXLMWUGOXTGNC-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.59
Rot. Bonds5

About 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide

3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 22596412) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
PubChem CID22596412
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C18H14ClN5O2S/c19-12-5-6-14(22-9-12)24-18(26)15-13(7-8-27-15)23-17(25)11-3-1-10(2-4-11)16(20)21/h1-9H,(H3,20,21)(H,23,25)(H,22,24,26)
InChIKeyLCXLMWUGOXTGNC-UHFFFAOYSA-N
XLogP3.59
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.59
H-Bond Donors ≤ 54
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-chloro-2-pyridinyl)-3-[[4-(2-sulfinamoylphenyl)benzoyl]amino]thiophene-2-carboxamide
CID 18728141
N-(5-chloro-2-pyridinyl)-3-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)benzoyl]amino]thiophene-2-carboxamide
CID 70066035
3-amino-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 61094139
2-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-N-(5-chloro-2-pyridinyl)benzamide;methane
CID 159242474
N-(5-bromo-2-pyridinyl)-3-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]thiophene-2-carboxamide
CID 22596357
N-(5-bromo-2-pyridinyl)-3-[[4-(N-methyl-N-pentylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide
CID 89063527
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
3-(3-aminoprop-1-ynyl)-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 63800911
3-[[4-[acetyl(methyl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 58772723
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
N-(5-chloro-2-pyridinyl)-6-[[4-[ethanimidoyl(methyl)amino]benzoyl]amino]-2-hydroxy-3-methylbenzamide
CID 139340680

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide (CID 22596412) is 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is [H]/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is LCXLMWUGOXTGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c19-12-5-6-14(22-9-12)24-18(26)15-13(7-8-27-15)23-17(25)11-3-1-10(2-4-11)16(20)21/h1-9H,(H3,20,21)(H,23,25)(H,22,24,26).
What are the key properties of 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide?
3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 399.86 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamimidoylbenzoyl)amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 22596412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).