methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate

C24H20N4O4S — CID 167747779

IUPACmethyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate
SMILESCOC(=O)Cc1sc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc1-c1ccccc1
InChIInChI=1S/C24H20N4O4S/c1-32-20(29)13-18-21(14-6-3-2-4-7-14)26-24(33-18)27-22(30)15-9-10-16-17(12-15)25-19-8-5-11-28(19)23(16)31/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,26,27,30)
InChIKeyYKSRADQNHGIHPN-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.43
Rot. Bonds5

About methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate

methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate (PubChem CID 167747779) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate
PubChem CID167747779
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Namemethyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate
SMILESCOC(=O)Cc1sc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc1-c1ccccc1
InChIInChI=1S/C24H20N4O4S/c1-32-20(29)13-18-21(14-6-3-2-4-7-14)26-24(33-18)27-22(30)15-9-10-16-17(12-15)25-19-8-5-11-28(19)23(16)31/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,26,27,30)
InChIKeyYKSRADQNHGIHPN-UHFFFAOYSA-N
XLogP3.43
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate with MolForge

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Related Compounds

N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 167778378
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 167790827
N-(1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8928103
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-(6-ethyl-1,3-benzothiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 8873856
N-(3-acetylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9095690
12-oxo-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16605137
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8927685
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate (CID 167747779) is methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate is COC(=O)Cc1sc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)nc1-c1ccccc1.
What is the InChIKey of methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate?
The InChIKey is YKSRADQNHGIHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-32-20(29)13-18-21(14-6-3-2-4-7-14)26-24(33-18)27-22(30)15-9-10-16-17(12-15)25-19-8-5-11-28(19)23(16)31/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,26,27,30).
What are the key properties of methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate?
methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate has a molecular weight of 460.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbonyl)amino]-4-phenyl-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 167747779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).