7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one

C24H30N4O4S2 — CID 90156300

IUPAC7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one
SMILESC[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC3CC3)c2s1
InChIInChI=1S/C24H30N4O4S2/c1-16-12-28(34(3,30)31)9-8-27(16)13-18-10-20-23(33-18)21(14-26(2)24(20)29)19-6-7-25-11-22(19)32-15-17-4-5-17/h6-7,10-11,14,16-17H,4-5,8-9,12-13,15H2,1-3H3/t16-/m1/s1
InChIKeyOIJPTZJGWMIDLW-MRXNPFEDSA-N
MW502.66 g/mol
LogP2.92
Rot. Bonds7

About 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one

7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one (PubChem CID 90156300) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one
PubChem CID90156300
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Name7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one
SMILESC[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC3CC3)c2s1
InChIInChI=1S/C24H30N4O4S2/c1-16-12-28(34(3,30)31)9-8-27(16)13-18-10-20-23(33-18)21(14-26(2)24(20)29)19-6-7-25-11-22(19)32-15-17-4-5-17/h6-7,10-11,14,16-17H,4-5,8-9,12-13,15H2,1-3H3/t16-/m1/s1
InChIKeyOIJPTZJGWMIDLW-MRXNPFEDSA-N
XLogP2.92
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one (CID 90156300) is 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one is C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC3CC3)c2s1.
What is the InChIKey of 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is OIJPTZJGWMIDLW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-16-12-28(34(3,30)31)9-8-27(16)13-18-10-20-23(33-18)21(14-26(2)24(20)29)19-6-7-25-11-22(19)32-15-17-4-5-17/h6-7,10-11,14,16-17H,4-5,8-9,12-13,15H2,1-3H3/t16-/m1/s1.
What are the key properties of 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one?
7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 502.66 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 90156300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).