propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate

C17H21ClN4O4S — CID 19533651

IUPACpropan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)C(C)n2ncc(Cl)c2C)c1C(=O)OC(C)C
InChIInChI=1S/C17H21ClN4O4S/c1-7(2)26-17(25)12-8(3)13(14(19)23)27-16(12)21-15(24)10(5)22-9(4)11(18)6-20-22/h6-7,10H,1-5H3,(H2,19,23)(H,21,24)
InChIKeySFPWHUYPCAQOTH-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.08
Rot. Bonds6

About propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19533651) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19533651
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Namepropan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)C(C)n2ncc(Cl)c2C)c1C(=O)OC(C)C
InChIInChI=1S/C17H21ClN4O4S/c1-7(2)26-17(25)12-8(3)13(14(19)23)27-16(12)21-15(24)10(5)22-9(4)11(18)6-20-22/h6-7,10H,1-5H3,(H2,19,23)(H,21,24)
InChIKeySFPWHUYPCAQOTH-UHFFFAOYSA-N
XLogP3.08
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534675
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[2-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539051
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propyl 2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533652
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate (CID 19533651) is propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)C(C)n2ncc(Cl)c2C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is SFPWHUYPCAQOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-7(2)26-17(25)12-8(3)13(14(19)23)27-16(12)21-15(24)10(5)22-9(4)11(18)6-20-22/h6-7,10H,1-5H3,(H2,19,23)(H,21,24).
What are the key properties of propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).