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

C20H21ClN4O2S — CID 11575280

IUPACN-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCC(CCO)c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C20H21ClN4O2S/c1-22-20-23-10-8-16(25-20)17-6-7-18(28-17)19(27)24-12-14(9-11-26)13-2-4-15(21)5-3-13/h2-8,10,14,26H,9,11-12H2,1H3,(H,24,27)(H,22,23,25)
InChIKeySNEBFCVAIRGLGQ-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.80
Rot. Bonds8

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

N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 11575280) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID11575280
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCNc1nccc(-c2ccc(C(=O)NCC(CCO)c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C20H21ClN4O2S/c1-22-20-23-10-8-16(25-20)17-6-7-18(28-17)19(27)24-12-14(9-11-26)13-2-4-15(21)5-3-13/h2-8,10,14,26H,9,11-12H2,1H3,(H,24,27)(H,22,23,25)
InChIKeySNEBFCVAIRGLGQ-UHFFFAOYSA-N
XLogP3.80
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 11575280) is N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)NCC(CCO)c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is SNEBFCVAIRGLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-22-20-23-10-8-16(25-20)17-6-7-18(28-17)19(27)24-12-14(9-11-26)13-2-4-15(21)5-3-13/h2-8,10,14,26H,9,11-12H2,1H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-hydroxybutyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 11575280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).