methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate

C25H29N3O5S — CID 55424234

IUPACmethyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SC(C)C(=O)NCc2ccc(C)cc2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C25H29N3O5S/c1-16-6-8-18(9-7-16)15-26-22(29)17(2)34-25-27-21-14-19(24(31)33-4)10-11-20(21)23(30)28(25)12-5-13-32-3/h6-11,14,17H,5,12-13,15H2,1-4H3,(H,26,29)
InChIKeyIVCNZCRZAUKDPM-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.33
Rot. Bonds10

About methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate

methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate (PubChem CID 55424234) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
PubChem CID55424234
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Namemethyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCOCCCn1c(SC(C)C(=O)NCc2ccc(C)cc2)nc2cc(C(=O)OC)ccc2c1=O
InChIInChI=1S/C25H29N3O5S/c1-16-6-8-18(9-7-16)15-26-22(29)17(2)34-25-27-21-14-19(24(31)33-4)10-11-20(21)23(30)28(25)12-5-13-32-3/h6-11,14,17H,5,12-13,15H2,1-4H3,(H,26,29)
InChIKeyIVCNZCRZAUKDPM-UHFFFAOYSA-N
XLogP3.33
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46646864
methyl 2-[1-(1-adamantyl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 75358082
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 51234387
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)propanamide
CID 55524048
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46624504
methyl 3-(3-methoxypropyl)-4-oxo-2-(1-pyridin-3-ylethylsulfanyl)quinazoline-7-carboxylate
CID 55988792
2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-ynylpropanamide
CID 134037750
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 55883318
methyl 3-(2-methylpropyl)-4-oxo-2-[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylquinazoline-7-carboxylate
CID 8948465
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7798468
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949
methyl 2-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)-4-oxoquinazoline-7-carboxylate
CID 7957632

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate (CID 55424234) is methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate is COCCCn1c(SC(C)C(=O)NCc2ccc(C)cc2)nc2cc(C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is IVCNZCRZAUKDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-16-6-8-18(9-7-16)15-26-22(29)17(2)34-25-27-21-14-19(24(31)33-4)10-11-20(21)23(30)28(25)12-5-13-32-3/h6-11,14,17H,5,12-13,15H2,1-4H3,(H,26,29).
What are the key properties of methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate?
methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxypropyl)-2-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 55424234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).