(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C19H22OS — CID 115812162

IUPAC(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCCCc1cccc(C(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C19H22OS/c1-2-7-14-8-6-10-16(12-14)19(20)18-13-15-9-4-3-5-11-17(15)21-18/h6,8,10,12-13H,2-5,7,9,11H2,1H3
InChIKeyGRNHMHJYHHRXSC-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.20
Rot. Bonds4

About (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 115812162) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID115812162
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCCCc1cccc(C(=O)c2cc3c(s2)CCCCC3)c1
InChIInChI=1S/C19H22OS/c1-2-7-14-8-6-10-16(12-14)19(20)18-13-15-9-4-3-5-11-17(15)21-18/h6,8,10,12-13H,2-5,7,9,11H2,1H3
InChIKeyGRNHMHJYHHRXSC-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43462715
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(5-ethylthiophen-2-yl)-(3-propylphenyl)methanone
CID 115812121
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propoxyphenyl)methanone
CID 114971100
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038
(3-bromo-4-methoxyphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 43463349
[3-(dimethylamino)phenyl]-(3-propylphenyl)methanone
CID 105133978

Frequently Asked Questions

What is the IUPAC name of (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 115812162) is (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is CCCc1cccc(C(=O)c2cc3c(s2)CCCCC3)c1.
What is the InChIKey of (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is GRNHMHJYHHRXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-2-7-14-8-6-10-16(12-14)19(20)18-13-15-9-4-3-5-11-17(15)21-18/h6,8,10,12-13H,2-5,7,9,11H2,1H3.
What are the key properties of (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
(3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 298.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 115812162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).