4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine

C20H13N3S3 — CID 7906124

IUPAC4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3c(SCc4nc5ccccc5s4)ncnc3s2)cc1
InChIInChI=1S/C20H13N3S3/c1-2-6-13(7-3-1)17-10-14-19(21-12-22-20(14)26-17)24-11-18-23-15-8-4-5-9-16(15)25-18/h1-10,12H,11H2
InChIKeySNGVWSQEXQQASX-UHFFFAOYSA-N
MW391.55 g/mol
LogP6.26
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine

4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine (PubChem CID 7906124) has the molecular formula C20H13N3S3 and a molecular weight of 391.55 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
PubChem CID7906124
Molecular FormulaC20H13N3S3
Molecular Weight391.55 g/mol
Exact Mass391.03
IUPAC Name4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3c(SCc4nc5ccccc5s4)ncnc3s2)cc1
InChIInChI=1S/C20H13N3S3/c1-2-6-13(7-3-1)17-10-14-19(21-12-22-20(14)26-17)24-11-18-23-15-8-4-5-9-16(15)25-18/h1-10,12H,11H2
InChIKeySNGVWSQEXQQASX-UHFFFAOYSA-N
XLogP6.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanethioamide
CID 39158958
5-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpentan-1-ol
CID 60613933
2-(furan-2-yl)-5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7888433
2-phenyl-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 18137836
4-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 58810662
6-phenylthieno[2,3-d]pyrimidine-4-thiolate
CID 7059157
2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-propylacetamide
CID 4809970
2-ethyl-1,3-benzothiazole
CID 123878265
5-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-1,3-oxazolidin-2-one
CID 42896643
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-2-phenylphthalazin-1-one
CID 71338251

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine (CID 7906124) is 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine is c1ccc(-c2cc3c(SCc4nc5ccccc5s4)ncnc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
The InChIKey is SNGVWSQEXQQASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3S3/c1-2-6-13(7-3-1)17-10-14-19(21-12-22-20(14)26-17)24-11-18-23-15-8-4-5-9-16(15)25-18/h1-10,12H,11H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine?
4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine has a molecular weight of 391.55 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethylsulfanyl)-6-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 7906124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).