3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C25H29N3O2S2 — CID 112805503

IUPAC3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCC1c2ccsc2CCN1C(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C25H29N3O2S2/c1-2-21-19-13-15-31-22(19)12-14-27(21)23(29)16-32-25-26-20-11-7-6-10-18(20)24(30)28(25)17-8-4-3-5-9-17/h6-7,10-11,13,15,17,21H,2-5,8-9,12,14,16H2,1H3
InChIKeyXQGKRTWIBQYRNM-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.59
Rot. Bonds5

About 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 112805503) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID112805503
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCC1c2ccsc2CCN1C(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1
InChIInChI=1S/C25H29N3O2S2/c1-2-21-19-13-15-31-22(19)12-14-27(21)23(29)16-32-25-26-20-11-7-6-10-18(20)24(30)28(25)17-8-4-3-5-9-17/h6-7,10-11,13,15,17,21H,2-5,8-9,12,14,16H2,1H3
InChIKeyXQGKRTWIBQYRNM-UHFFFAOYSA-N
XLogP5.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24605212
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 46442332
2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one
CID 8981753
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1071921
N-butan-2-yl-2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51141133
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 7988471
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 8980002
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 75445317

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 112805503) is 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CCC1c2ccsc2CCN1C(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is XQGKRTWIBQYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-2-21-19-13-15-31-22(19)12-14-27(21)23(29)16-32-25-26-20-11-7-6-10-18(20)24(30)28(25)17-8-4-3-5-9-17/h6-7,10-11,13,15,17,21H,2-5,8-9,12,14,16H2,1H3.
What are the key properties of 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 467.66 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 112805503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).