3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

C20H29N3O3S — CID 46214414

IUPAC3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)C2CCCO2)CCN1C(=O)CCN1CCc2ccsc2C1
InChIInChI=1S/C20H29N3O3S/c1-15-13-22(20(25)17-3-2-11-26-17)9-10-23(15)19(24)5-8-21-7-4-16-6-12-27-18(16)14-21/h6,12,15,17H,2-5,7-11,13-14H2,1H3
InChIKeyXLRWPOFKVZNVFY-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.73
Rot. Bonds4

About 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 46214414) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID46214414
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)C2CCCO2)CCN1C(=O)CCN1CCc2ccsc2C1
InChIInChI=1S/C20H29N3O3S/c1-15-13-22(20(25)17-3-2-11-26-17)9-10-23(15)19(24)5-8-21-7-4-16-6-12-27-18(16)14-21/h6,12,15,17H,2-5,7-11,13-14H2,1H3
InChIKeyXLRWPOFKVZNVFY-UHFFFAOYSA-N
XLogP1.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (CID 46214414) is 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is CC1CN(C(=O)C2CCCO2)CCN1C(=O)CCN1CCc2ccsc2C1.
What is the InChIKey of 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is XLRWPOFKVZNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15-13-22(20(25)17-3-2-11-26-17)9-10-23(15)19(24)5-8-21-7-4-16-6-12-27-18(16)14-21/h6,12,15,17H,2-5,7-11,13-14H2,1H3.
What are the key properties of 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 391.54 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-1-[2-methyl-4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 46214414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).