(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C14H21NO2S — CID 97380135

IUPAC(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCO[C@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C14H21NO2S/c1-2-16-13-10-15(9-11-5-4-8-18-11)12-6-3-7-17-14(12)13/h4-5,8,12-14H,2-3,6-7,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyJVYLMSSRDYMCKS-RDBSUJKOSA-N
MW267.39 g/mol
LogP2.52
Rot. Bonds4

About (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97380135) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97380135
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCO[C@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C14H21NO2S/c1-2-16-13-10-15(9-11-5-4-8-18-11)12-6-3-7-17-14(12)13/h4-5,8,12-14H,2-3,6-7,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyJVYLMSSRDYMCKS-RDBSUJKOSA-N
XLogP2.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,3aR,7aS)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124826232
7-ethoxy-2-(thiophen-2-ylmethyl)-2-azabicyclo[2.2.1]heptane
CID 131653185
(3R,3aS,7aR)-N-methyl-N-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460501
(3R,3aS,7aR)-3-pyrazol-1-yl-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023985
1-[(3S,3aS,7aR)-3-ethoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97461491
(4aS,7R,7aR)-7-ethoxy-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380488
[(4aS,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methanol
CID 98821640
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366181
2-(1,3-dioxolan-2-yl)-1-(thiophen-2-ylmethyl)piperidine
CID 84593778
N-[(3R,3aR,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155863901
(3R,3aR,7aS)-1-[(6-methyl-2-pyridinyl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793184
(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155860359

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97380135) is (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCO[C@H]1CN(Cc2cccs2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is JVYLMSSRDYMCKS-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-16-13-10-15(9-11-5-4-8-18-11)12-6-3-7-17-14(12)13/h4-5,8,12-14H,2-3,6-7,9-10H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 267.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-ethoxy-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97380135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).