2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H22N4O2S — CID 8934539

IUPAC2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)n1
InChIInChI=1S/C21H22N4O2S/c1-12-11-13(2)25(24-12)15-9-7-14(8-10-15)20(27)23-21-18(19(22)26)16-5-3-4-6-17(16)28-21/h7-11H,3-6H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyYVDUMQWKDWHUHG-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.78
Rot. Bonds4

About 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8934539) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8934539
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)n1
InChIInChI=1S/C21H22N4O2S/c1-12-11-13(2)25(24-12)15-9-7-14(8-10-15)20(27)23-21-18(19(22)26)16-5-3-4-6-17(16)28-21/h7-11H,3-6H2,1-2H3,(H2,22,26)(H,23,27)
InChIKeyYVDUMQWKDWHUHG-UHFFFAOYSA-N
XLogP3.78
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 71881202
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17335837
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 55334194
2-[[4-(difluoromethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17460626
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20971498
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
CID 4770408

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8934539) is 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)n(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)n1.
What is the InChIKey of 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YVDUMQWKDWHUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-12-11-13(2)25(24-12)15-9-7-14(8-10-15)20(27)23-21-18(19(22)26)16-5-3-4-6-17(16)28-21/h7-11H,3-6H2,1-2H3,(H2,22,26)(H,23,27).
What are the key properties of 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8934539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).