N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide

C14H15ClN4O2S — CID 19578993

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C14H15ClN4O2S/c1-19-11(8(15)6-17-19)13(21)18-14-10(12(16)20)7-4-2-3-5-9(7)22-14/h6H,2-5H2,1H3,(H2,16,20)(H,18,21)
InChIKeyPMHKEEAUUKWHDN-UHFFFAOYSA-N
MW338.82 g/mol
LogP2.37
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 19578993) has the molecular formula C14H15ClN4O2S and a molecular weight of 338.82 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID19578993
Molecular FormulaC14H15ClN4O2S
Molecular Weight338.82 g/mol
Exact Mass338.06
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C14H15ClN4O2S/c1-19-11(8(15)6-17-19)13(21)18-14-10(12(16)20)7-4-2-3-5-9(7)22-14/h6H,2-5H2,1H3,(H2,16,20)(H,18,21)
InChIKeyPMHKEEAUUKWHDN-UHFFFAOYSA-N
XLogP2.37
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19477192
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 4766382
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
5-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494256
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
4-bromo-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 1000913
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 1093886

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide (CID 19578993) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is PMHKEEAUUKWHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S/c1-19-11(8(15)6-17-19)13(21)18-14-10(12(16)20)7-4-2-3-5-9(7)22-14/h6H,2-5H2,1H3,(H2,16,20)(H,18,21).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 338.82 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19578993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).