tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate

C27H29Cl2N3O4S — CID 177054434

IUPACtert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCCn1c(SC(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)c2ccccc2)nc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C27H29Cl2N3O4S/c1-5-31-23(33)17-14-18(28)19(29)15-20(17)30-26(31)37-22(16-10-7-6-8-11-16)24(34)32-13-9-12-21(32)25(35)36-27(2,3)4/h6-8,10-11,14-15,21-22H,5,9,12-13H2,1-4H3/t21-,22?/m1/s1
InChIKeyYUNUKEFEFSMUKR-ZMFCMNQTSA-N
MW562.52 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 177054434) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate
PubChem CID177054434
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC Nametert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCCn1c(SC(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)c2ccccc2)nc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C27H29Cl2N3O4S/c1-5-31-23(33)17-14-18(28)19(29)15-20(17)30-26(31)37-22(16-10-7-6-8-11-16)24(34)32-13-9-12-21(32)25(35)36-27(2,3)4/h6-8,10-11,14-15,21-22H,5,9,12-13H2,1-4H3/t21-,22?/m1/s1
InChIKeyYUNUKEFEFSMUKR-ZMFCMNQTSA-N
XLogP5.89
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one
CID 177054414
tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate
CID 177056490
6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
CID 177055989
4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid
CID 177056219
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
2-[1-[2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]azetidin-3-yl]-N-methylacetamide
CID 177055973
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
(2R)-1-[(2R)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 177054248
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 177054434) is tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate is CCn1c(SC(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)c2ccccc2)nc2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is YUNUKEFEFSMUKR-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-5-31-23(33)17-14-18(28)19(29)15-20(17)30-26(31)37-22(16-10-7-6-8-11-16)24(34)32-13-9-12-21(32)25(35)36-27(2,3)4/h6-8,10-11,14-15,21-22H,5,9,12-13H2,1-4H3/t21-,22?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 562.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 177054434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).