2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H17N5O2S — CID 137049085

IUPAC2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2c3ccccc3C[C@@H]2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C20H17N5O2S/c1-11-9-13-5-3-4-6-16(13)24(11)19(27)14-10-21-25(12(14)2)20-22-15-7-8-28-17(15)18(26)23-20/h3-8,10-11H,9H2,1-2H3,(H,22,23,26)/t11-/m0/s1
InChIKeyGXDGYNVUVVWKTI-NSHDSACASA-N
MW391.46 g/mol
LogP3.07
Rot. Bonds2

About 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049085) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049085
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2c3ccccc3C[C@@H]2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C20H17N5O2S/c1-11-9-13-5-3-4-6-16(13)24(11)19(27)14-10-21-25(12(14)2)20-22-15-7-8-28-17(15)18(26)23-20/h3-8,10-11H,9H2,1-2H3,(H,22,23,26)/t11-/m0/s1
InChIKeyGXDGYNVUVVWKTI-NSHDSACASA-N
XLogP3.07
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049085) is 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)cnn1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GXDGYNVUVVWKTI-NSHDSACASA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-11-9-13-5-3-4-6-16(13)24(11)19(27)14-10-21-25(12(14)2)20-22-15-7-8-28-17(15)18(26)23-20/h3-8,10-11H,9H2,1-2H3,(H,22,23,26)/t11-/m0/s1.
What are the key properties of 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 391.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).