N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H14FN3O2S2 — CID 94124141

IUPACN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H14FN3O2S2/c19-10-2-4-15-12(8-10)13(5-6-26-15)20-16(23)9-1-3-11-14(7-9)21-18(25)22-17(11)24/h1-4,7-8,13H,5-6H2,(H,20,23)(H2,21,22,24,25)/t13-/m0/s1
InChIKeyOAGKTTGZAONLFH-ZDUSSCGKSA-N
MW387.46 g/mol
LogP3.69
Rot. Bonds2

About N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 94124141) has the molecular formula C18H14FN3O2S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID94124141
Molecular FormulaC18H14FN3O2S2
Molecular Weight387.46 g/mol
Exact Mass387.05
IUPAC NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESO=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
InChIInChI=1S/C18H14FN3O2S2/c19-10-2-4-15-12(8-10)13(5-6-26-15)20-16(23)9-1-3-11-14(7-9)21-18(25)22-17(11)24/h1-4,7-8,13H,5-6H2,(H,20,23)(H2,21,22,24,25)/t13-/m0/s1
InChIKeyOAGKTTGZAONLFH-ZDUSSCGKSA-N
XLogP3.69
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94159469
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-[(1S,3S)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124774
N-[(1R,3R)-3-methylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 94124775
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904700
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 124904699

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 94124141) is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is OAGKTTGZAONLFH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14FN3O2S2/c19-10-2-4-15-12(8-10)13(5-6-26-15)20-16(23)9-1-3-11-14(7-9)21-18(25)22-17(11)24/h1-4,7-8,13H,5-6H2,(H,20,23)(H2,21,22,24,25)/t13-/m0/s1.
What are the key properties of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 94124141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).