N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide

C18H18ClN5OS — CID 11567241

IUPACN-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
SMILESNCCC(NC(=O)c1ccc(-c2ccnc(N)n2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5OS/c19-12-3-1-11(2-4-12)13(7-9-20)23-17(25)16-6-5-15(26-16)14-8-10-22-18(21)24-14/h1-6,8,10,13H,7,9,20H2,(H,23,25)(H2,21,22,24)
InChIKeyHKAXPJOLHAZMSO-UHFFFAOYSA-N
MW387.90 g/mol
LogP3.26
Rot. Bonds6

About N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide

N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide (PubChem CID 11567241) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
PubChem CID11567241
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC NameN-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
SMILESNCCC(NC(=O)c1ccc(-c2ccnc(N)n2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN5OS/c19-12-3-1-11(2-4-12)13(7-9-20)23-17(25)16-6-5-15(26-16)14-8-10-22-18(21)24-14/h1-6,8,10,13H,7,9,20H2,(H,23,25)(H2,21,22,24)
InChIKeyHKAXPJOLHAZMSO-UHFFFAOYSA-N
XLogP3.26
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide (CID 11567241) is N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide is NCCC(NC(=O)c1ccc(-c2ccnc(N)n2)s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide?
The InChIKey is HKAXPJOLHAZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c19-12-3-1-11(2-4-12)13(7-9-20)23-17(25)16-6-5-15(26-16)14-8-10-22-18(21)24-14/h1-6,8,10,13H,7,9,20H2,(H,23,25)(H2,21,22,24).
What are the key properties of N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide?
N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide has a molecular weight of 387.90 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(4-chlorophenyl)propyl]-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 11567241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).