3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C27H27N3O3S — CID 98283303

IUPAC3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCC[C@H]3c3cccc4ccccc34)ccc2c1=O
InChIInChI=1S/C27H27N3O3S/c1-33-16-6-15-30-26(32)22-13-12-19(17-23(22)28-27(30)34)25(31)29-14-5-11-24(29)21-10-4-8-18-7-2-3-9-20(18)21/h2-4,7-10,12-13,17,24H,5-6,11,14-16H2,1H3,(H,28,34)/t24-/m0/s1
InChIKeyBBQSFBVJYSVZAK-DEOSSOPVSA-N
MW473.60 g/mol
LogP5.23
Rot. Bonds6

About 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 98283303) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID98283303
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCC[C@H]3c3cccc4ccccc34)ccc2c1=O
InChIInChI=1S/C27H27N3O3S/c1-33-16-6-15-30-26(32)22-13-12-19(17-23(22)28-27(30)34)25(31)29-14-5-11-24(29)21-10-4-8-18-7-2-3-9-20(18)21/h2-4,7-10,12-13,17,24H,5-6,11,14-16H2,1H3,(H,28,34)/t24-/m0/s1
InChIKeyBBQSFBVJYSVZAK-DEOSSOPVSA-N
XLogP5.23
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 46548249
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51264700
3-(3-methoxypropyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55523138
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
N-[(2-chlorophenyl)methyl]-3-(3-methoxypropyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 134012744
N-[4-(azepan-1-yl)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55480951
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5078777
2-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126951131

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 98283303) is 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is COCCCn1c(=S)[nH]c2cc(C(=O)N3CCC[C@H]3c3cccc4ccccc34)ccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BBQSFBVJYSVZAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-33-16-6-15-30-26(32)22-13-12-19(17-23(22)28-27(30)34)25(31)29-14-5-11-24(29)21-10-4-8-18-7-2-3-9-20(18)21/h2-4,7-10,12-13,17,24H,5-6,11,14-16H2,1H3,(H,28,34)/t24-/m0/s1.
What are the key properties of 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 473.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 98283303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).