N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

C29H28N4O4S — CID 46351176

IUPACN-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESCOc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C29H28N4O4S/c1-37-23-6-4-5-20(15-23)16-30-26(34)18-38-29-32-25-8-3-2-7-24(25)28(36)33(29)17-19-9-11-21(12-10-19)27(35)31-22-13-14-22/h2-12,15,22H,13-14,16-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyBPKLPBCMVSUTQX-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.75
Rot. Bonds10

About N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide

N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (PubChem CID 46351176) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
PubChem CID46351176
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
SMILESCOc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C29H28N4O4S/c1-37-23-6-4-5-20(15-23)16-30-26(34)18-38-29-32-25-8-3-2-7-24(25)28(36)33(29)17-19-9-11-21(12-10-19)27(35)31-22-13-14-22/h2-12,15,22H,13-14,16-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyBPKLPBCMVSUTQX-UHFFFAOYSA-N
XLogP3.75
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide with MolForge

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Related Compounds

4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propylbenzamide
CID 46351085
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
N-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 8634205
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
N-cyclopropyl-4-[[4-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylquinazolin-3-yl]methyl]benzamide
CID 4122770
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
4-[[2-[(4-chlorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-cyclopropylbenzamide
CID 46351140
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 16541310

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide (CID 46351176) is N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1.
What is the InChIKey of N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
The InChIKey is BPKLPBCMVSUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-37-23-6-4-5-20(15-23)16-30-26(34)18-38-29-32-25-8-3-2-7-24(25)28(36)33(29)17-19-9-11-21(12-10-19)27(35)31-22-13-14-22/h2-12,15,22H,13-14,16-18H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide?
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide has a molecular weight of 528.63 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 46351176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).