3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide

C18H17Cl2N3OS — CID 35532648

IUPAC3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n(C2CCCC2)n1
InChIInChI=1S/C18H17Cl2N3OS/c1-10-8-15(23(22-10)12-4-2-3-5-12)21-18(24)17-16(20)13-7-6-11(19)9-14(13)25-17/h6-9,12H,2-5H2,1H3,(H,21,24)
InChIKeyYHHHUDKANYAUPO-UHFFFAOYSA-N
MW394.33 g/mol
LogP6.08
Rot. Bonds3

About 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 35532648) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID35532648
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n(C2CCCC2)n1
InChIInChI=1S/C18H17Cl2N3OS/c1-10-8-15(23(22-10)12-4-2-3-5-12)21-18(24)17-16(20)13-7-6-11(19)9-14(13)25-17/h6-9,12H,2-5H2,1H3,(H,21,24)
InChIKeyYHHHUDKANYAUPO-UHFFFAOYSA-N
XLogP6.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-N-(2-cyclopentyl-5-methylpyrazol-3-yl)propanamide
CID 35593226
N-(2-cyclopentyl-5-methylpyrazol-3-yl)-2-fluorobenzamide
CID 39853458
3,6-dichloro-N-[(1R,2R)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 2402804
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 831513
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 11913955
3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2405925
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3417425
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide (CID 35532648) is 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n(C2CCCC2)n1.
What is the InChIKey of 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YHHHUDKANYAUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-10-8-15(23(22-10)12-4-2-3-5-12)21-18(24)17-16(20)13-7-6-11(19)9-14(13)25-17/h6-9,12H,2-5H2,1H3,(H,21,24).
What are the key properties of 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 394.33 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35532648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).