2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C17H15ClN2S — CID 63405510

IUPAC2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(-c2csc3ccccc23)nc2c1CCCCC2
InChIInChI=1S/C17H15ClN2S/c18-16-12-7-2-1-3-8-14(12)19-17(20-16)13-10-21-15-9-5-4-6-11(13)15/h4-6,9-10H,1-3,7-8H2
InChIKeyJJEAKRJFDHVOSU-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.28
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 63405510) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID63405510
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESClc1nc(-c2csc3ccccc23)nc2c1CCCCC2
InChIInChI=1S/C17H15ClN2S/c18-16-12-7-2-1-3-8-14(12)19-17(20-16)13-10-21-15-9-5-4-6-11(13)15/h4-6,9-10H,1-3,7-8H2
InChIKeyJJEAKRJFDHVOSU-UHFFFAOYSA-N
XLogP5.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine with MolForge

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Related Compounds

2-(1-benzothiophen-3-yl)-4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62698471
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
CID 80550933
2-amino-4-(1-benzothiophen-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 135121504
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853
2-(1-benzothiophen-3-yl)-7-bromo-4-chloroquinazoline
CID 114590525
4-chloro-2-pyrimidin-2-yl-5,6,7,8-tetrahydroquinazoline
CID 61382244
4-chloro-2-(2,5-dichlorophenyl)-5,6,7,8-tetrahydroquinazoline
CID 114076229
2-(1-benzothiophen-3-yl)-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 66314227
[2-(1-benzothiophen-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]hydrazine
CID 83191648
4-chloro-2-(3,4-dichlorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405249
2-(4-bromophenyl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
CID 63405639
2-(1-benzothiophen-3-yl)-N-ethyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83193425

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 63405510) is 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Clc1nc(-c2csc3ccccc23)nc2c1CCCCC2.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is JJEAKRJFDHVOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-16-12-7-2-1-3-8-14(12)19-17(20-16)13-10-21-15-9-5-4-6-11(13)15/h4-6,9-10H,1-3,7-8H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 314.84 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 63405510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).