N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

C30H28N4OS — CID 68943878

IUPACN-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)c4cccs4)c3)cc12
InChIInChI=1S/C30H28N4OS/c1-21(2)33-29-26-17-25(13-14-27(26)31-20-32-29)24-11-6-10-23(16-24)19-34(18-22-8-4-3-5-9-22)30(35)28-12-7-15-36-28/h3-17,20-21H,18-19H2,1-2H3,(H,31,32,33)
InChIKeyVFKYYYKHRACVCZ-UHFFFAOYSA-N
MW492.65 g/mol
LogP7.02
Rot. Bonds8

About N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 68943878) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID68943878
Molecular FormulaC30H28N4OS
Molecular Weight492.65 g/mol
Exact Mass492.20
IUPAC NameN-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)c4cccs4)c3)cc12
InChIInChI=1S/C30H28N4OS/c1-21(2)33-29-26-17-25(13-14-27(26)31-20-32-29)24-11-6-10-23(16-24)19-34(18-22-8-4-3-5-9-22)30(35)28-12-7-15-36-28/h3-17,20-21H,18-19H2,1-2H3,(H,31,32,33)
InChIKeyVFKYYYKHRACVCZ-UHFFFAOYSA-N
XLogP7.02
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 ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (CID 68943878) is N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is CC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)c4cccs4)c3)cc12.
What is the InChIKey of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is VFKYYYKHRACVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4OS/c1-21(2)33-29-26-17-25(13-14-27(26)31-20-32-29)24-11-6-10-23(16-24)19-34(18-22-8-4-3-5-9-22)30(35)28-12-7-15-36-28/h3-17,20-21H,18-19H2,1-2H3,(H,31,32,33).
What are the key properties of N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 68943878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).