(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C17H20N4O2S — CID 98777560

IUPAC(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1
InChIInChI=1S/C17H20N4O2S/c22-16(20-11-12-3-1-10-24-12)15-5-4-13-14(23-15)6-9-21(13)17-18-7-2-8-19-17/h1-3,7-8,10,13-15H,4-6,9,11H2,(H,20,22)/t13-,14-,15+/m1/s1
InChIKeyLAWOJIUPMLOFJA-KFWWJZLASA-N
MW344.44 g/mol
LogP1.98
Rot. Bonds4

About (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 98777560) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID98777560
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1
InChIInChI=1S/C17H20N4O2S/c22-16(20-11-12-3-1-10-24-12)15-5-4-13-14(23-15)6-9-21(13)17-18-7-2-8-19-17/h1-3,7-8,10,13-15H,4-6,9,11H2,(H,20,22)/t13-,14-,15+/m1/s1
InChIKeyLAWOJIUPMLOFJA-KFWWJZLASA-N
XLogP1.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 98777560) is (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCc1cccs1)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1.
What is the InChIKey of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is LAWOJIUPMLOFJA-KFWWJZLASA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-16(20-11-12-3-1-10-24-12)15-5-4-13-14(23-15)6-9-21(13)17-18-7-2-8-19-17/h1-3,7-8,10,13-15H,4-6,9,11H2,(H,20,22)/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-1-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 98777560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).