propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate

C18H18N4O4S2 — CID 19509063

IUPACpropan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2cc(-c3cccs3)[nH]n2)c1C(=O)OC(C)C
InChIInChI=1S/C18H18N4O4S2/c1-8(2)26-18(25)13-9(3)14(15(19)23)28-17(13)20-16(24)11-7-10(21-22-11)12-5-4-6-27-12/h4-8H,1-3H3,(H2,19,23)(H,20,24)(H,21,22)
InChIKeyLIOFFTSWMXAVAM-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.42
Rot. Bonds6

About propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate

propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19509063) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19509063
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Namepropan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2cc(-c3cccs3)[nH]n2)c1C(=O)OC(C)C
InChIInChI=1S/C18H18N4O4S2/c1-8(2)26-18(25)13-9(3)14(15(19)23)28-17(13)20-16(24)11-7-10(21-22-11)12-5-4-6-27-12/h4-8H,1-3H3,(H2,19,23)(H,20,24)(H,21,22)
InChIKeyLIOFFTSWMXAVAM-UHFFFAOYSA-N
XLogP3.42
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19509051
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232
N-(5-bromo-2-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55858520
methyl 5-carbamoyl-4-methyl-2-[[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19453628
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19274411
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
N-(2-chloro-4-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55786539
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 19512678

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate (CID 19509063) is propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)c2cc(-c3cccs3)[nH]n2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is LIOFFTSWMXAVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-8(2)26-18(25)13-9(3)14(15(19)23)28-17(13)20-16(24)11-7-10(21-22-11)12-5-4-6-27-12/h4-8H,1-3H3,(H2,19,23)(H,20,24)(H,21,22).
What are the key properties of propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-4-methyl-2-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19509063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).