6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one

C13H9ClN2OS2 — CID 3404120

IUPAC6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1cccs1
InChIInChI=1S/C13H9ClN2OS2/c14-8-3-4-11-10(6-8)12(17)16(13(18)15-11)7-9-2-1-5-19-9/h1-6H,7H2,(H,15,18)
InChIKeyRPHSBTYPHYDZDU-UHFFFAOYSA-N
MW308.82 g/mol
LogP3.82
Rot. Bonds2

About 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one

6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one (PubChem CID 3404120) has the molecular formula C13H9ClN2OS2 and a molecular weight of 308.82 g/mol. Its IUPAC name is 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one
PubChem CID3404120
Molecular FormulaC13H9ClN2OS2
Molecular Weight308.82 g/mol
Exact Mass307.98
IUPAC Name6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1cccs1
InChIInChI=1S/C13H9ClN2OS2/c14-8-3-4-11-10(6-8)12(17)16(13(18)15-11)7-9-2-1-5-19-9/h1-6H,7H2,(H,15,18)
InChIKeyRPHSBTYPHYDZDU-UHFFFAOYSA-N
XLogP3.82
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(thiomorpholin-4-ylmethyl)thiophene-2-carboxamide
CID 18376780
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(dimethylamino)ethyl]sulfanyl}methyl)thiophene-2-carboxamide
CID 18376930
2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 658113
6-Chloro-1-methyl-2-(5-nitro-2-thienyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 328915
3-Hydroxy-2-(2-thienyl)-1,2,3-trihydroquinazolin-4-one
CID 3447676
1-[5-Tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11511121
6-chloro-3-[3-(dimethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochloride
CID 56956282
1,3-Dimethyl-2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 647507
2-[[2-(6-Chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2487681
6-chloro-3-[3-(diethylamino)propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3243458
6-chloro-3-[2-(dimethylamino)ethyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 4458964
2-(4-Bromothiophen-2-yl)-3-prop-2-enyl-1,2-dihydroquinazolin-4-one
CID 16275562

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one (CID 3404120) is 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one is O=c1c2cc(Cl)ccc2[nH]c(=S)n1Cc1cccs1.
What is the InChIKey of 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one?
The InChIKey is RPHSBTYPHYDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS2/c14-8-3-4-11-10(6-8)12(17)16(13(18)15-11)7-9-2-1-5-19-9/h1-6H,7H2,(H,15,18).
What are the key properties of 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one?
6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one has a molecular weight of 308.82 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-quinazolin-4-one is sourced from PubChem (CID 3404120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).