propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21N3O4S — CID 19513845

IUPACpropan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccco3)[nH]n2)sc2c1CCCC2
InChIInChI=1S/C20H21N3O4S/c1-11(2)27-20(25)17-12-6-3-4-8-16(12)28-19(17)21-18(24)14-10-13(22-23-14)15-7-5-9-26-15/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyHIBHVTNVQXSQQU-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.43
Rot. Bonds5

About propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19513845) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19513845
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namepropan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccco3)[nH]n2)sc2c1CCCC2
InChIInChI=1S/C20H21N3O4S/c1-11(2)27-20(25)17-12-6-3-4-8-16(12)28-19(17)21-18(24)14-10-13(22-23-14)15-7-5-9-26-15/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyHIBHVTNVQXSQQU-UHFFFAOYSA-N
XLogP4.43
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135803057
propan-2-yl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508123
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[[2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19724365
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 4189734
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propan-2-yl 2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19513230
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2164208
propan-2-yl 2-[(3,4-dichlorophenyl)carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4620446

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19513845) is propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2cc(-c3ccco3)[nH]n2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HIBHVTNVQXSQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11(2)27-20(25)17-12-6-3-4-8-16(12)28-19(17)21-18(24)14-10-13(22-23-14)15-7-5-9-26-15/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19513845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).