(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

C15H20N4O3S — CID 136585698

IUPAC(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cnc(CC2CC2)nc1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C15H20N4O3S/c20-15(19-6-11-8-23(21,22)9-12(11)7-19)18-13-4-16-14(17-5-13)3-10-1-2-10/h4-5,10-12H,1-3,6-9H2,(H,18,20)/t11-,12+
InChIKeyITRVYOIIBRJPGK-TXEJJXNPSA-N
MW336.42 g/mol
LogP0.94
Rot. Bonds3

About (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide

(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (PubChem CID 136585698) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
PubChem CID136585698
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cnc(CC2CC2)nc1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1
InChIInChI=1S/C15H20N4O3S/c20-15(19-6-11-8-23(21,22)9-12(11)7-19)18-13-4-16-14(17-5-13)3-10-1-2-10/h4-5,10-12H,1-3,6-9H2,(H,18,20)/t11-,12+
InChIKeyITRVYOIIBRJPGK-TXEJJXNPSA-N
XLogP0.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide (CID 136585698) is (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is O=C(Nc1cnc(CC2CC2)nc1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
The InChIKey is ITRVYOIIBRJPGK-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H20N4O3S/c20-15(19-6-11-8-23(21,22)9-12(11)7-19)18-13-4-16-14(17-5-13)3-10-1-2-10/h4-5,10-12H,1-3,6-9H2,(H,18,20)/t11-,12+.
What are the key properties of (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[2-(cyclopropylmethyl)pyrimidin-5-yl]-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 136585698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).