(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C22H23N5O3S — CID 137281786

IUPAC(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESC[C@@H]1c2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S(=O)(=O)[C@H]1C
InChIInChI=1S/C22H23N5O3S/c1-12-13(2)31(29,30)19-6-5-15(11-16(12)19)25-21-20-18(8-10-24-22(20)28)27(26-21)17(7-9-23)14-3-4-14/h5-6,8,10-14,17H,3-4,7H2,1-2H3,(H,24,28)(H,25,26)/t12-,13-,17-/m0/s1
InChIKeyRVHQDSWXQRKGJQ-DCGLDWPTSA-N
MW437.53 g/mol
LogP3.61
Rot. Bonds5

About (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137281786) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
PubChem CID137281786
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
SMILESC[C@@H]1c2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S(=O)(=O)[C@H]1C
InChIInChI=1S/C22H23N5O3S/c1-12-13(2)31(29,30)19-6-5-15(11-16(12)19)25-21-20-18(8-10-24-22(20)28)27(26-21)17(7-9-23)14-3-4-14/h5-6,8,10-14,17H,3-4,7H2,1-2H3,(H,24,28)(H,25,26)/t12-,13-,17-/m0/s1
InChIKeyRVHQDSWXQRKGJQ-DCGLDWPTSA-N
XLogP3.61
TPSA120.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-cyclopropyl-3-[3-[(3-hydroxy-2-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136638972
3-cyclopropyl-3-[4-oxo-3-[[(2S,3R)-1,1,3-trihydroxy-2-methyl-2,3-dihydro-1-benzothiophen-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281733
(3S)-3-cyclopropyl-3-[3-[[(3R)-3-hydroxy-2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281802
(3S)-3-cyclopropyl-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929911
(3S)-3-cyclopropyl-3-[3-[(2,2-dimethyl-1,1-dioxo-3H-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136639116
(3S)-3-cyclopropyl-3-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 136929986
4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2-methylbenzoic acid
CID 136639083
3-[3-[(2-tert-butyl-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-3-cyclopropylpropanenitrile
CID 137169429
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281721
3-cyclopropyl-3-[3-[3-methyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281878
(3S)-3-cyclopropyl-3-[3-[3-methyl-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281711
(3S)-3-cyclopropyl-3-[3-[[(2R)-2-hydroxy-2-methyl-1,3-dihydroinden-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137281798

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137281786) is (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is C[C@@H]1c2cc(Nc3nn([C@@H](CC#N)C4CC4)c4cc[nH]c(=O)c34)ccc2S(=O)(=O)[C@H]1C.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
The InChIKey is RVHQDSWXQRKGJQ-DCGLDWPTSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-13(2)31(29,30)19-6-5-15(11-16(12)19)25-21-20-18(8-10-24-22(20)28)27(26-21)17(7-9-23)14-3-4-14/h5-6,8,10-14,17H,3-4,7H2,1-2H3,(H,24,28)(H,25,26)/t12-,13-,17-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?
(3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 437.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[(2S,3R)-2,3-dimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137281786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).