8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine

C17H11ClN2S — CID 122193534

IUPAC8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine
SMILESClc1ccc2c(c1)SCc1cnc(-c3ccccc3)nc1-2
InChIInChI=1S/C17H11ClN2S/c18-13-6-7-14-15(8-13)21-10-12-9-19-17(20-16(12)14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyLNAUEIMMDIIAGD-UHFFFAOYSA-N
MW310.81 g/mol
LogP5.07
Rot. Bonds1

About 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine

8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine (PubChem CID 122193534) has the molecular formula C17H11ClN2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine
PubChem CID122193534
Molecular FormulaC17H11ClN2S
Molecular Weight310.81 g/mol
Exact Mass310.03
IUPAC Name8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine
SMILESClc1ccc2c(c1)SCc1cnc(-c3ccccc3)nc1-2
InChIInChI=1S/C17H11ClN2S/c18-13-6-7-14-15(8-13)21-10-12-9-19-17(20-16(12)14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyLNAUEIMMDIIAGD-UHFFFAOYSA-N
XLogP5.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-5-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 2739435
4-Chlorophenyl 2-methyl-4-phenyl-5-pyrimidinyl sulfone
CID 1488253
5-(Benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
CID 1488342
9-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 3602968
8-chloro-N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 122193780
4-[(8-chloro-5H-thiochromeno[4,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
CID 127027291
9-fluoro-2-methyl-5H-thiochromeno[4,3-d]pyrimidine
CID 2741245
N-phenyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 11616279
N-(3-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 59262789
5-(Benzenesulfonyl)-4-(2,4-dichlorophenyl)-2-methylpyrimidine
CID 1488216
2-phenyl-5H-thiochromeno[4,3-d]pyrimidine
CID 122193529
N-(4-chlorophenyl)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 122193774

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine?
The IUPAC name of 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine (CID 122193534) is 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine.
What is the SMILES notation for 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine?
The canonical SMILES for 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine is Clc1ccc2c(c1)SCc1cnc(-c3ccccc3)nc1-2.
What is the InChIKey of 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine?
The InChIKey is LNAUEIMMDIIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2S/c18-13-6-7-14-15(8-13)21-10-12-9-19-17(20-16(12)14)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine?
8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine has a molecular weight of 310.81 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-5H-thiochromeno[4,3-d]pyrimidine is sourced from PubChem (CID 122193534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).