(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C23H27N5O4S — CID 59365210

IUPAC(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1cc2c(s1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C23H27N5O4S/c1-14(15-4-6-17(7-5-15)28-10-3-9-25-28)26-22(31)20(29)21(30)23(32)27-11-8-16-12-19(24-2)33-18(16)13-27/h3-7,9-10,12,14,20-21,24,29-30H,8,11,13H2,1-2H3,(H,26,31)/t14-,20-,21-/m1/s1
InChIKeyISOFWOUBMATWBX-XMDBHEJHSA-N
MW469.57 g/mol
LogP1.46
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 59365210) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID59365210
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1cc2c(s1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C23H27N5O4S/c1-14(15-4-6-17(7-5-15)28-10-3-9-25-28)26-22(31)20(29)21(30)23(32)27-11-8-16-12-19(24-2)33-18(16)13-27/h3-7,9-10,12,14,20-21,24,29-30H,8,11,13H2,1-2H3,(H,26,31)/t14-,20-,21-/m1/s1
InChIKeyISOFWOUBMATWBX-XMDBHEJHSA-N
XLogP1.46
TPSA119.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 59365210) is (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1cc2c(s1)CN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(-n3cccn3)cc1)CC2.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is ISOFWOUBMATWBX-XMDBHEJHSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14(15-4-6-17(7-5-15)28-10-3-9-25-28)26-22(31)20(29)21(30)23(32)27-11-8-16-12-19(24-2)33-18(16)13-27/h3-7,9-10,12,14,20-21,24,29-30H,8,11,13H2,1-2H3,(H,26,31)/t14-,20-,21-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 469.57 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[2-(methylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 59365210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).