(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid

C25H25N5O3S — CID 136603513

IUPAC(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
SMILESCc1nn(Cc2ccccc2)cc1-c1cc2nc(C3C[C@@H]4CCC[C@@H]4N3C(=O)O)[nH]c(=O)c2s1
InChIInChI=1S/C25H25N5O3S/c1-14-17(13-29(28-14)12-15-6-3-2-4-7-15)21-11-18-22(34-21)24(31)27-23(26-18)20-10-16-8-5-9-19(16)30(20)25(32)33/h2-4,6-7,11,13,16,19-20H,5,8-10,12H2,1H3,(H,32,33)(H,26,27,31)/t16-,19-,20?/m0/s1
InChIKeyWOLNQLMHNKFWDQ-QICOWLOGSA-N
MW475.57 g/mol
LogP4.80
Rot. Bonds4

About (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid

(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid (PubChem CID 136603513) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
PubChem CID136603513
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
SMILESCc1nn(Cc2ccccc2)cc1-c1cc2nc(C3C[C@@H]4CCC[C@@H]4N3C(=O)O)[nH]c(=O)c2s1
InChIInChI=1S/C25H25N5O3S/c1-14-17(13-29(28-14)12-15-6-3-2-4-7-15)21-11-18-22(34-21)24(31)27-23(26-18)20-10-16-8-5-9-19(16)30(20)25(32)33/h2-4,6-7,11,13,16,19-20H,5,8-10,12H2,1H3,(H,32,33)(H,26,27,31)/t16-,19-,20?/m0/s1
InChIKeyWOLNQLMHNKFWDQ-QICOWLOGSA-N
XLogP4.80
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid with MolForge

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Related Compounds

CID 136603207
CID 136603207
CID 136603231
CID 136603231
CID 136603324
CID 136603324
CID 136603385
CID 136603385
CID 136603409
CID 136603409
CID 136603424
CID 136603424
CID 136603459
CID 136603459
CID 49786257
CID 49786257
CID 49778363
CID 49778363
CID 135591403
CID 135591403
CID 136341379
CID 136341379
CID 136603176
CID 136603176

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid (CID 136603513) is (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid is Cc1nn(Cc2ccccc2)cc1-c1cc2nc(C3C[C@@H]4CCC[C@@H]4N3C(=O)O)[nH]c(=O)c2s1.
What is the InChIKey of (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
The InChIKey is WOLNQLMHNKFWDQ-QICOWLOGSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-14-17(13-29(28-14)12-15-6-3-2-4-7-15)21-11-18-22(34-21)24(31)27-23(26-18)20-10-16-8-5-9-19(16)30(20)25(32)33/h2-4,6-7,11,13,16,19-20H,5,8-10,12H2,1H3,(H,32,33)(H,26,27,31)/t16-,19-,20?/m0/s1.
What are the key properties of (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid?
(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 136603513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).