3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide

C15H14BrClN2S2 — CID 22473804

IUPAC3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide
SMILESBr.CC1=C(c2cc3c(Cl)cccc3s2)N2CCCN=C2S1
InChIInChI=1S/C15H13ClN2S2.BrH/c1-9-14(18-7-3-6-17-15(18)19-9)13-8-10-11(16)4-2-5-12(10)20-13;/h2,4-5,8H,3,6-7H2,1H3;1H
InChIKeySBEAPJYHNFGUGJ-UHFFFAOYSA-N
MW401.78 g/mol
LogP5.63
Rot. Bonds1

About 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide

3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide (PubChem CID 22473804) has the molecular formula C15H14BrClN2S2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide.

Molecular Properties

Compound Name3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide
PubChem CID22473804
Molecular FormulaC15H14BrClN2S2
Molecular Weight401.78 g/mol
Exact Mass399.95
IUPAC Name3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide
SMILESBr.CC1=C(c2cc3c(Cl)cccc3s2)N2CCCN=C2S1
InChIInChI=1S/C15H13ClN2S2.BrH/c1-9-14(18-7-3-6-17-15(18)19-9)13-8-10-11(16)4-2-5-12(10)20-13;/h2,4-5,8H,3,6-7H2,1H3;1H
InChIKeySBEAPJYHNFGUGJ-UHFFFAOYSA-N
XLogP5.63
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.78
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide?
The IUPAC name of 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide (CID 22473804) is 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide.
What is the SMILES notation for 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide?
The canonical SMILES for 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide is Br.CC1=C(c2cc3c(Cl)cccc3s2)N2CCCN=C2S1.
What is the InChIKey of 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide?
The InChIKey is SBEAPJYHNFGUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S2.BrH/c1-9-14(18-7-3-6-17-15(18)19-9)13-8-10-11(16)4-2-5-12(10)20-13;/h2,4-5,8H,3,6-7H2,1H3;1H.
What are the key properties of 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide?
3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide has a molecular weight of 401.78 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-benzothiophen-2-yl)-2-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine;hydrobromide is sourced from PubChem (CID 22473804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).