4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C14H11ClN2S2 — CID 43627765

IUPAC4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2ccsc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H11ClN2S2/c15-12-11-9-3-1-2-4-10(9)19-14(11)17-13(16-12)8-5-6-18-7-8/h5-7H,1-4H2
InChIKeyNTQDLGSYJCGYCE-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.95
Rot. Bonds1

About 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 43627765) has the molecular formula C14H11ClN2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID43627765
Molecular FormulaC14H11ClN2S2
Molecular Weight306.84 g/mol
Exact Mass306.01
IUPAC Name4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2ccsc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H11ClN2S2/c15-12-11-9-3-1-2-4-10(9)19-14(11)17-13(16-12)8-5-6-18-7-8/h5-7H,1-4H2
InChIKeyNTQDLGSYJCGYCE-UHFFFAOYSA-N
XLogP4.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 43627765) is 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(-c2ccsc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is NTQDLGSYJCGYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2S2/c15-12-11-9-3-1-2-4-10(9)19-14(11)17-13(16-12)8-5-6-18-7-8/h5-7H,1-4H2.
What are the key properties of 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 306.84 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-thiophen-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 43627765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).