5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine

C14H9BrN6S2 — CID 31055126

IUPAC5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
SMILESCn1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C14H9BrN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-2-4-9(15)5-3-8/h2-7H,1H3
InChIKeyOYFRFXHZWLMGDU-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.80
Rot. Bonds3

About 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine

5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine (PubChem CID 31055126) has the molecular formula C14H9BrN6S2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
PubChem CID31055126
Molecular FormulaC14H9BrN6S2
Molecular Weight405.31 g/mol
Exact Mass403.95
IUPAC Name5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
SMILESCn1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12
InChIInChI=1S/C14H9BrN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-2-4-9(15)5-3-8/h2-7H,1H3
InChIKeyOYFRFXHZWLMGDU-UHFFFAOYSA-N
XLogP3.80
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-Bromophenyl)-4-chlorothieno[2,3-d]pyrimidine
CID 938877
1-methyl-5-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1H-1,2,3,4-tetrazole
CID 2432214
9-Phenylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine
CID 360857
9-Phenyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine
CID 693917
5-(3-Methylsulfonylphenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
CID 44142148
5,6-Dimethyl-4-(1-phenyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine
CID 703850
4-(1-Phenyltetrazol-5-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1219922
5-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-1-methyl-1H-1,2,3,4-tetrazole
CID 2526122
5-(4-Fluorophenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 9323630
4-[2-(4-Bromobenzylidene)hydrazinyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 9589740
5-(3-Fluorophenyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine
CID 44142131
4-[(1-Methyl-5-tetrazolyl)thio]-5-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
CID 44142133

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine (CID 31055126) is 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine is Cn1nnnc1Sc1ncnc2scc(-c3ccc(Br)cc3)c12.
What is the InChIKey of 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
The InChIKey is OYFRFXHZWLMGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6S2/c1-21-14(18-19-20-21)23-13-11-10(6-22-12(11)16-7-17-13)8-2-4-9(15)5-3-8/h2-7H,1H3.
What are the key properties of 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine?
5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine has a molecular weight of 405.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 31055126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).