7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one

C16H22BrN3O3S2 — CID 90156518

IUPAC7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCCS(=O)(=O)N1CCN(Cc2cc3c(=O)n(C)cc(Br)c3s2)[C@H](C)C1
InChIInChI=1S/C16H22BrN3O3S2/c1-4-25(22,23)20-6-5-19(11(2)8-20)9-12-7-13-15(24-12)14(17)10-18(3)16(13)21/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1
InChIKeyMDENCUFCMHVHQP-LLVKDONJSA-N
MW448.41 g/mol
LogP2.22
Rot. Bonds4

About 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one

7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one (PubChem CID 90156518) has the molecular formula C16H22BrN3O3S2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
PubChem CID90156518
Molecular FormulaC16H22BrN3O3S2
Molecular Weight448.41 g/mol
Exact Mass447.03
IUPAC Name7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one
SMILESCCS(=O)(=O)N1CCN(Cc2cc3c(=O)n(C)cc(Br)c3s2)[C@H](C)C1
InChIInChI=1S/C16H22BrN3O3S2/c1-4-25(22,23)20-6-5-19(11(2)8-20)9-12-7-13-15(24-12)14(17)10-18(3)16(13)21/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1
InChIKeyMDENCUFCMHVHQP-LLVKDONJSA-N
XLogP2.22
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 1245404
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CID 1151563
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CID 1148082
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CID 2566202
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CID 97601122
CID 97601122
CID 90156315
CID 90156315
CID 122603148
CID 122603148
CID 4502125
CID 4502125
CID 2712602
CID 2712602
CID 9368807
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CID 16451317
CID 16451317
CID 17249110
CID 17249110

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one (CID 90156518) is 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one is CCS(=O)(=O)N1CCN(Cc2cc3c(=O)n(C)cc(Br)c3s2)[C@H](C)C1.
What is the InChIKey of 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
The InChIKey is MDENCUFCMHVHQP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22BrN3O3S2/c1-4-25(22,23)20-6-5-19(11(2)8-20)9-12-7-13-15(24-12)14(17)10-18(3)16(13)21/h7,10-11H,4-6,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one?
7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one has a molecular weight of 448.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[(2R)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-5-methylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 90156518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).