N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H21ClN4O5S — CID 4307460

IUPACN-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCC(C)n1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H21ClN4O5S/c1-12(11-31-3)25-20(28)15-6-4-5-7-17(15)24-21(25)32-13(2)19(27)23-18-10-14(26(29)30)8-9-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,27)
InChIKeyCFAWBFPDKNUHFH-UHFFFAOYSA-N
MW476.94 g/mol
LogP4.28
Rot. Bonds8

About N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 4307460) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID4307460
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCOCC(C)n1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C21H21ClN4O5S/c1-12(11-31-3)25-20(28)15-6-4-5-7-17(15)24-21(25)32-13(2)19(27)23-18-10-14(26(29)30)8-9-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,27)
InChIKeyCFAWBFPDKNUHFH-UHFFFAOYSA-N
XLogP4.28
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 4307460) is N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is COCC(C)n1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is CFAWBFPDKNUHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-12(11-31-3)25-20(28)15-6-4-5-7-17(15)24-21(25)32-13(2)19(27)23-18-10-14(26(29)30)8-9-16(18)22/h4-10,12-13H,11H2,1-3H3,(H,23,27).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 476.94 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 4307460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).