2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid

C28H28ClN5O7S — CID 118571556

IUPAC2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C28H28ClN5O7S/c1-16(30-27(37)41-28(2,3)4)24-32-21-13-8-11-19(29)23(21)25(35)34(24)18-10-7-9-17(15-18)31-26(36)33-20-12-5-6-14-22(20)42(38,39)40/h5-16H,1-4H3,(H,30,37)(H2,31,33,36)(H,38,39,40)/t16-/m0/s1
InChIKeyLAOHEDZNDOFMNI-INIZCTEOSA-N
MW614.08 g/mol
LogP5.52
Rot. Bonds6

About 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid

2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid (PubChem CID 118571556) has the molecular formula C28H28ClN5O7S and a molecular weight of 614.08 g/mol. Its IUPAC name is 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
PubChem CID118571556
Molecular FormulaC28H28ClN5O7S
Molecular Weight614.08 g/mol
Exact Mass613.14
IUPAC Name2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2S(=O)(=O)O)c1
InChIInChI=1S/C28H28ClN5O7S/c1-16(30-27(37)41-28(2,3)4)24-32-21-13-8-11-19(29)23(21)25(35)34(24)18-10-7-9-17(15-18)31-26(36)33-20-12-5-6-14-22(20)42(38,39)40/h5-16H,1-4H3,(H,30,37)(H2,31,33,36)(H,38,39,40)/t16-/m0/s1
InChIKeyLAOHEDZNDOFMNI-INIZCTEOSA-N
XLogP5.52
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.08
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
CID 118571563
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571574
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid (CID 118571556) is 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid is C[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2S(=O)(=O)O)c1.
What is the InChIKey of 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is LAOHEDZNDOFMNI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H28ClN5O7S/c1-16(30-27(37)41-28(2,3)4)24-32-21-13-8-11-19(29)23(21)25(35)34(24)18-10-7-9-17(15-18)31-26(36)33-20-12-5-6-14-22(20)42(38,39)40/h5-16H,1-4H3,(H,30,37)(H2,31,33,36)(H,38,39,40)/t16-/m0/s1.
What are the key properties of 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid?
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 614.08 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 118571556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).