3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

C18H18BrClN4OS — CID 91216799

IUPAC3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1sc(C(N)=O)c(C(CN)Cc2ccccc2)c1Br
InChIInChI=1S/C18H18BrClN4OS/c1-24-15(12(20)9-23-24)17-14(19)13(16(26-17)18(22)25)11(8-21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,21H2,1H3,(H2,22,25)
InChIKeyQOZVDXWCOAWVBV-UHFFFAOYSA-N
MW453.79 g/mol
LogP3.95
Rot. Bonds6

About 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide

3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (PubChem CID 91216799) has the molecular formula C18H18BrClN4OS and a molecular weight of 453.79 g/mol. Its IUPAC name is 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
PubChem CID91216799
Molecular FormulaC18H18BrClN4OS
Molecular Weight453.79 g/mol
Exact Mass452.01
IUPAC Name3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1sc(C(N)=O)c(C(CN)Cc2ccccc2)c1Br
InChIInChI=1S/C18H18BrClN4OS/c1-24-15(12(20)9-23-24)17-14(19)13(16(26-17)18(22)25)11(8-21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,21H2,1H3,(H2,22,25)
InChIKeyQOZVDXWCOAWVBV-UHFFFAOYSA-N
XLogP3.95
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.79
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide (CID 91216799) is 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is Cn1ncc(Cl)c1-c1sc(C(N)=O)c(C(CN)Cc2ccccc2)c1Br.
What is the InChIKey of 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is QOZVDXWCOAWVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN4OS/c1-24-15(12(20)9-23-24)17-14(19)13(16(26-17)18(22)25)11(8-21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,21H2,1H3,(H2,22,25).
What are the key properties of 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide?
3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 453.79 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-phenylpropan-2-yl)-4-bromo-5-(4-chloro-1-methylpyrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91216799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).