(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C22H24IN3O3S — CID 1299577

IUPAC(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCN(CC)C(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H24IN3O3S/c1-5-25(6-2)20(27)14(3)30-22-24-19-12-7-15(23)13-18(19)21(28)26(22)16-8-10-17(29-4)11-9-16/h7-14H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyNNYMIMFHWKRTTH-AWEZNQCLSA-N
MW537.42 g/mol
LogP4.35
Rot. Bonds7

About (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 1299577) has the molecular formula C22H24IN3O3S and a molecular weight of 537.42 g/mol. Its IUPAC name is (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID1299577
Molecular FormulaC22H24IN3O3S
Molecular Weight537.42 g/mol
Exact Mass537.06
IUPAC Name(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCN(CC)C(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H24IN3O3S/c1-5-25(6-2)20(27)14(3)30-22-24-19-12-7-15(23)13-18(19)21(28)26(22)16-8-10-17(29-4)11-9-16/h7-14H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyNNYMIMFHWKRTTH-AWEZNQCLSA-N
XLogP4.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2960536
N,N-diethyl-2-[6-iodo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2967466
N,N-diethyl-2-(3-ethyl-6-iodo-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 4314425
6-iodo-3-(4-methoxyphenyl)-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 94854613
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
N,N-diethyl-2-[6-iodo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4221447
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylpropanamide
CID 86997524
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
N-tert-butyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 84880650
N,N-diethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 6489112
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 1299577) is (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CCN(CC)C(=O)[C@H](C)Sc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is NNYMIMFHWKRTTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24IN3O3S/c1-5-25(6-2)20(27)14(3)30-22-24-19-12-7-15(23)13-18(19)21(28)26(22)16-8-10-17(29-4)11-9-16/h7-14H,5-6H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 537.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-diethyl-2-[6-iodo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1299577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).