4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide

C24H26N4O5S — CID 92694666

IUPAC4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESO=C(CCCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C24H26N4O5S/c29-22(25-15-19-5-4-14-33-19)8-3-13-27-23(30)20-6-1-2-7-21(20)26-24(27)34-16-17-9-11-18(12-10-17)28(31)32/h1-2,6-7,9-12,19H,3-5,8,13-16H2,(H,25,29)/t19-/m0/s1
InChIKeyRQKQEPPXZHDYSK-IBGZPJMESA-N
MW482.56 g/mol
LogP3.67
Rot. Bonds10

About 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide

4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide (PubChem CID 92694666) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
PubChem CID92694666
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESO=C(CCCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C24H26N4O5S/c29-22(25-15-19-5-4-14-33-19)8-3-13-27-23(30)20-6-1-2-7-21(20)26-24(27)34-16-17-9-11-18(12-10-17)28(31)32/h1-2,6-7,9-12,19H,3-5,8,13-16H2,(H,25,29)/t19-/m0/s1
InChIKeyRQKQEPPXZHDYSK-IBGZPJMESA-N
XLogP3.67
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.67
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'}

Analyze 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide with MolForge

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Related Compounds

4-[2-[(cyanomethyl)thio]-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3491527
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5003069
3-(3-Hydroxypropyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2575446
2-Benzylsulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3181465
3-allyl-4-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)thio]-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
CID 3237611
4-[2-{[2-(sec-butylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3238074
2-[(3-butyl-6-morpholin-4-yl-4-oxo-3,4-dihydroquinazolin-2-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3238855
N-benzyl-4-[2-({2-[(2-methoxyethyl)amino]-2-oxoethyl}thio)-4-oxoquinazolin-3(4H)-yl]butanamide
CID 3240681
4-[2-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3243062
4-[2-({2-[(3-methoxypropyl)amino]-2-oxoethyl}thio)-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
CID 3243571
N-{2-[2-[(3-nitrobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide
CID 3533739
N-methyl-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4817615

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide (CID 92694666) is 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide is O=C(CCCn1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O)NC[C@@H]1CCCO1.
What is the InChIKey of 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The InChIKey is RQKQEPPXZHDYSK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O5S/c29-22(25-15-19-5-4-14-33-19)8-3-13-27-23(30)20-6-1-2-7-21(20)26-24(27)34-16-17-9-11-18(12-10-17)28(31)32/h1-2,6-7,9-12,19H,3-5,8,13-16H2,(H,25,29)/t19-/m0/s1.
What are the key properties of 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide has a molecular weight of 482.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 92694666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).