tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate

C31H31N3O5S — CID 18919323

IUPACtert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4ccc(C(=O)NCC(=O)OC(C)(C)C)cc4)cc3)n(C)c(=O)c12
InChIInChI=1S/C31H31N3O5S/c1-19-7-6-8-24-26(19)29(38)34(5)30(33-24)40-18-20-9-11-21(12-10-20)27(36)22-13-15-23(16-14-22)28(37)32-17-25(35)39-31(2,3)4/h6-16H,17-18H2,1-5H3,(H,32,37)
InChIKeyJZNOUOVRLPIYIT-UHFFFAOYSA-N
MW557.67 g/mol
LogP4.84
Rot. Bonds8

About tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate

tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate (PubChem CID 18919323) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
PubChem CID18919323
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Nametert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
SMILESCc1cccc2nc(SCc3ccc(C(=O)c4ccc(C(=O)NCC(=O)OC(C)(C)C)cc4)cc3)n(C)c(=O)c12
InChIInChI=1S/C31H31N3O5S/c1-19-7-6-8-24-26(19)29(38)34(5)30(33-24)40-18-20-9-11-21(12-10-20)27(36)22-13-15-23(16-14-22)28(37)32-17-25(35)39-31(2,3)4/h6-16H,17-18H2,1-5H3,(H,32,37)
InChIKeyJZNOUOVRLPIYIT-UHFFFAOYSA-N
XLogP4.84
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate with MolForge

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Related Compounds

3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18918906
2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
CID 18919347
2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
CID 18919276
3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18919218
2-[[4-(4-fluorobenzoyl)phenyl]methoxy]-3,5-dimethylquinazolin-4-one
CID 18919023
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 27759893
3,5-dimethyl-2-[[4-[4-(2-piperidin-1-ylethoxy)benzoyl]phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 18919160
4-[2-[(4-tert-butylphenyl)methylsulfanyl]-7-methylbenzimidazol-1-yl]phenol
CID 71135740
N,N-dimethyl-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55988670
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate (CID 18919323) is tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate is Cc1cccc2nc(SCc3ccc(C(=O)c4ccc(C(=O)NCC(=O)OC(C)(C)C)cc4)cc3)n(C)c(=O)c12.
What is the InChIKey of tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate?
The InChIKey is JZNOUOVRLPIYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-19-7-6-8-24-26(19)29(38)34(5)30(33-24)40-18-20-9-11-21(12-10-20)27(36)22-13-15-23(16-14-22)28(37)32-17-25(35)39-31(2,3)4/h6-16H,17-18H2,1-5H3,(H,32,37).
What are the key properties of tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate?
tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate has a molecular weight of 557.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate is sourced from PubChem (CID 18919323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).