(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide

C22H20N4O3S2 — CID 25336713

IUPAC(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C22H20N4O3S2/c1-13-9-15-10-16(31(23,28)29)7-8-18(15)26(13)11-19-24-21(27)20-17(12-30-22(20)25-19)14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H2,23,28,29)(H,24,25,27)/t13-/m0/s1
InChIKeyIHESCOZGWDHRFX-ZDUSSCGKSA-N
MW452.56 g/mol
LogP3.25
Rot. Bonds4

About (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide

(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide (PubChem CID 25336713) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
PubChem CID25336713
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide
SMILESC[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C22H20N4O3S2/c1-13-9-15-10-16(31(23,28)29)7-8-18(15)26(13)11-19-24-21(27)20-17(12-30-22(20)25-19)14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H2,23,28,29)(H,24,25,27)/t13-/m0/s1
InChIKeyIHESCOZGWDHRFX-ZDUSSCGKSA-N
XLogP3.25
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide (CID 25336713) is (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide is C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
The InChIKey is IHESCOZGWDHRFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-13-9-15-10-16(31(23,28)29)7-8-18(15)26(13)11-19-24-21(27)20-17(12-30-22(20)25-19)14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H2,23,28,29)(H,24,25,27)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide?
(2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide has a molecular weight of 452.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 25336713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).