(5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C17H13ClO2S — CID 115808506

IUPAC(5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H13ClO2S/c18-12-5-6-13-11(7-12)8-14(20-13)17(19)16-9-10-3-1-2-4-15(10)21-16/h5-9H,1-4H2
InChIKeyCABFUDUHYILCRN-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.26
Rot. Bonds2

About (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

(5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 115808506) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID115808506
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name(5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2cc(Cl)ccc2o1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H13ClO2S/c18-12-5-6-13-11(7-12)8-14(20-13)17(19)16-9-10-3-1-2-4-15(10)21-16/h5-9H,1-4H2
InChIKeyCABFUDUHYILCRN-UHFFFAOYSA-N
XLogP5.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7788310
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
5-chloro-N'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1-benzofuran-2-carbohydrazide
CID 18876090
(5-chloro-1-benzofuran-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 114885265
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
N-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2683542
(5-chloro-1-benzofuran-2-yl)-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 114737396
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
3-bicyclo[3.1.0]hexanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808599
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
5-chloro-N-piperidin-1-yl-1-benzofuran-2-carboxamide
CID 9272241
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 103042747

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 115808506) is (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2cc(Cl)ccc2o1)c1cc2c(s1)CCCC2.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is CABFUDUHYILCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c18-12-5-6-13-11(7-12)8-14(20-13)17(19)16-9-10-3-1-2-4-15(10)21-16/h5-9H,1-4H2.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
(5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 316.81 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 115808506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).