4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine

C19H13BrN2S2 — CID 28953931

IUPAC4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
SMILESBrc1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13BrN2S2/c20-15-8-4-5-13(9-15)11-23-18-16-10-17(14-6-2-1-3-7-14)24-19(16)22-12-21-18/h1-10,12H,11H2
InChIKeyOEDREEHVQJLDER-UHFFFAOYSA-N
MW413.37 g/mol
LogP6.41
Rot. Bonds4

About 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine

4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 28953931) has the molecular formula C19H13BrN2S2 and a molecular weight of 413.37 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
PubChem CID28953931
Molecular FormulaC19H13BrN2S2
Molecular Weight413.37 g/mol
Exact Mass411.97
IUPAC Name4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
SMILESBrc1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1
InChIInChI=1S/C19H13BrN2S2/c20-15-8-4-5-13(9-15)11-23-18-16-10-17(14-6-2-1-3-7-14)24-19(16)22-12-21-18/h1-10,12H,11H2
InChIKeyOEDREEHVQJLDER-UHFFFAOYSA-N
XLogP6.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 16541507
4-ethylsulfanyl-6-phenylthieno[2,3-d]pyrimidine
CID 7674132
6-phenyl-4-(1,3-thiazol-4-ylmethylsulfanyl)thieno[2,3-d]pyrimidine
CID 9437389
5-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentan-1-ol
CID 60613933
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
CID 7906124
4-(2-ethoxyethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
CID 112783394
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 7674140
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
N-benzyl-N-methyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2090541
2-(furan-2-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7888433
4-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 58810662
6-phenylthieno[2,3-d]pyrimidine-4-thiolate
CID 7059157

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine (CID 28953931) is 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine is Brc1cccc(CSc2ncnc3sc(-c4ccccc4)cc23)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is OEDREEHVQJLDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2S2/c20-15-8-4-5-13(9-15)11-23-18-16-10-17(14-6-2-1-3-7-14)24-19(16)22-12-21-18/h1-10,12H,11H2.
What are the key properties of 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine?
4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 413.37 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 28953931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).