4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one

C20H12ClN3O2S — CID 11567375

IUPAC4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2c1C(c1cc3ccccc3nc1Cl)NC(=S)N2
InChIInChI=1S/C20H12ClN3O2S/c21-18-12(9-10-5-1-3-7-13(10)22-18)17-15-16(23-20(27)24-17)11-6-2-4-8-14(11)26-19(15)25/h1-9,17H,(H2,23,24,27)
InChIKeyBRKVQRSKFKYJBV-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.38
Rot. Bonds1

About 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one

4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one (PubChem CID 11567375) has the molecular formula C20H12ClN3O2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
PubChem CID11567375
Molecular FormulaC20H12ClN3O2S
Molecular Weight393.86 g/mol
Exact Mass393.03
IUPAC Name4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one
SMILESO=c1oc2ccccc2c2c1C(c1cc3ccccc3nc1Cl)NC(=S)N2
InChIInChI=1S/C20H12ClN3O2S/c21-18-12(9-10-5-1-3-7-13(10)22-18)17-15-16(23-20(27)24-17)11-6-2-4-8-14(11)26-19(15)25/h1-9,17H,(H2,23,24,27)
InChIKeyBRKVQRSKFKYJBV-UHFFFAOYSA-N
XLogP4.38
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 11013464
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CID 171252851
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13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
2-chloro-3-pyrrolidin-3-ylquinoline
CID 116985200
(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 7345628
11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
CID 139030793

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one (CID 11567375) is 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one is O=c1oc2ccccc2c2c1C(c1cc3ccccc3nc1Cl)NC(=S)N2.
What is the InChIKey of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
The InChIKey is BRKVQRSKFKYJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2S/c21-18-12(9-10-5-1-3-7-13(10)22-18)17-15-16(23-20(27)24-17)11-6-2-4-8-14(11)26-19(15)25/h1-9,17H,(H2,23,24,27).
What are the key properties of 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one?
4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one has a molecular weight of 393.86 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroquinolin-3-yl)-2-sulfanylidene-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 11567375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).