3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one

C24H27N5O2S — CID 95808113

IUPAC3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn([C@H]3CCCN(C(=O)c4ccc5c(c4)nc(C)n5C)C3)c(=O)c12
InChIInChI=1S/C24H27N5O2S/c1-5-18-14(2)32-22-21(18)24(31)29(13-25-22)17-7-6-10-28(12-17)23(30)16-8-9-20-19(11-16)26-15(3)27(20)4/h8-9,11,13,17H,5-7,10,12H2,1-4H3/t17-/m0/s1
InChIKeyRFCIPJOHBGMRHV-KRWDZBQOSA-N
MW449.58 g/mol
LogP4.00
Rot. Bonds3

About 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one

3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 95808113) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID95808113
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn([C@H]3CCCN(C(=O)c4ccc5c(c4)nc(C)n5C)C3)c(=O)c12
InChIInChI=1S/C24H27N5O2S/c1-5-18-14(2)32-22-21(18)24(31)29(13-25-22)17-7-6-10-28(12-17)23(30)16-8-9-20-19(11-16)26-15(3)27(20)4/h8-9,11,13,17H,5-7,10,12H2,1-4H3/t17-/m0/s1
InChIKeyRFCIPJOHBGMRHV-KRWDZBQOSA-N
XLogP4.00
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one (CID 95808113) is 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2ncn([C@H]3CCCN(C(=O)c4ccc5c(c4)nc(C)n5C)C3)c(=O)c12.
What is the InChIKey of 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is RFCIPJOHBGMRHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-18-14(2)32-22-21(18)24(31)29(13-25-22)17-7-6-10-28(12-17)23(30)16-8-9-20-19(11-16)26-15(3)27(20)4/h8-9,11,13,17H,5-7,10,12H2,1-4H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 95808113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).