N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C18H17ClN4OS — CID 11538014

IUPACN-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCCc3cccc(Cl)c3)s2)n1
InChIInChI=1S/C18H17ClN4OS/c1-20-18-22-10-8-14(23-18)15-5-6-16(25-15)17(24)21-9-7-12-3-2-4-13(19)11-12/h2-6,8,10-11H,7,9H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyYRCTVYMPNWIFAJ-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.87
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11538014) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11538014
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCCc3cccc(Cl)c3)s2)n1
InChIInChI=1S/C18H17ClN4OS/c1-20-18-22-10-8-14(23-18)15-5-6-16(25-15)17(24)21-9-7-12-3-2-4-13(19)11-12/h2-6,8,10-11H,7,9H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyYRCTVYMPNWIFAJ-UHFFFAOYSA-N
XLogP3.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11538014) is N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NCCc3cccc(Cl)c3)s2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is YRCTVYMPNWIFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-20-18-22-10-8-14(23-18)15-5-6-16(25-15)17(24)21-9-7-12-3-2-4-13(19)11-12/h2-6,8,10-11H,7,9H2,1H3,(H,21,24)(H,20,22,23).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 372.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11538014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).