2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C31H24ClN5O2S3 — CID 166186116

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CSc3ccc(Cl)cc3)nc(Sc3nnc(C4COc5ccccc5O4)n3-c3ccccc3)c2c1C
InChIInChI=1S/C31H24ClN5O2S3/c1-18-19(2)41-29-27(18)30(34-26(33-29)17-40-22-14-12-20(32)13-15-22)42-31-36-35-28(37(31)21-8-4-3-5-9-21)25-16-38-23-10-6-7-11-24(23)39-25/h3-15,25H,16-17H2,1-2H3
InChIKeyDUIOTROMIWPZAW-UHFFFAOYSA-N
MW630.22 g/mol
LogP8.50
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine

2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 166186116) has the molecular formula C31H24ClN5O2S3 and a molecular weight of 630.22 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID166186116
Molecular FormulaC31H24ClN5O2S3
Molecular Weight630.22 g/mol
Exact Mass629.08
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CSc3ccc(Cl)cc3)nc(Sc3nnc(C4COc5ccccc5O4)n3-c3ccccc3)c2c1C
InChIInChI=1S/C31H24ClN5O2S3/c1-18-19(2)41-29-27(18)30(34-26(33-29)17-40-22-14-12-20(32)13-15-22)42-31-36-35-28(37(31)21-8-4-3-5-9-21)25-16-38-23-10-6-7-11-24(23)39-25/h3-15,25H,16-17H2,1-2H3
InChIKeyDUIOTROMIWPZAW-UHFFFAOYSA-N
XLogP8.50
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.22
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 166186116) is 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2nc(CSc3ccc(Cl)cc3)nc(Sc3nnc(C4COc5ccccc5O4)n3-c3ccccc3)c2c1C.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is DUIOTROMIWPZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O2S3/c1-18-19(2)41-29-27(18)30(34-26(33-29)17-40-22-14-12-20(32)13-15-22)42-31-36-35-28(37(31)21-8-4-3-5-9-21)25-16-38-23-10-6-7-11-24(23)39-25/h3-15,25H,16-17H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 630.22 g/mol, XLogP of 8.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 166186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).