N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide

C30H28N4OS — CID 91169664

IUPACN-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide
SMILESCCCN(Cc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)C(=O)c1sccc1C
InChIInChI=1S/C30H28N4OS/c1-3-15-34(30(35)28-21(2)14-16-36-28)19-22-8-7-9-23(17-22)24-12-13-27-26(18-24)29(32-20-31-27)33-25-10-5-4-6-11-25/h4-14,16-18,20H,3,15,19H2,1-2H3,(H,31,32,33)
InChIKeyXJVMMDLRPFBIEJ-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.46
Rot. Bonds8

About N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide

N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide (PubChem CID 91169664) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide
PubChem CID91169664
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC NameN-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide
SMILESCCCN(Cc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)C(=O)c1sccc1C
InChIInChI=1S/C30H28N4OS/c1-3-15-34(30(35)28-21(2)14-16-36-28)19-22-8-7-9-23(17-22)24-12-13-27-26(18-24)29(32-20-31-27)33-25-10-5-4-6-11-25/h4-14,16-18,20H,3,15,19H2,1-2H3,(H,31,32,33)
InChIKeyXJVMMDLRPFBIEJ-UHFFFAOYSA-N
XLogP7.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide?
The IUPAC name of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide (CID 91169664) is N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide is CCCN(Cc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1)C(=O)c1sccc1C.
What is the InChIKey of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide?
The InChIKey is XJVMMDLRPFBIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-3-15-34(30(35)28-21(2)14-16-36-28)19-22-8-7-9-23(17-22)24-12-13-27-26(18-24)29(32-20-31-27)33-25-10-5-4-6-11-25/h4-14,16-18,20H,3,15,19H2,1-2H3,(H,31,32,33).
What are the key properties of N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide?
N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-anilinoquinazolin-6-yl)phenyl]methyl]-3-methyl-N-propylthiophene-2-carboxamide is sourced from PubChem (CID 91169664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).