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

C16H22N2O2S — CID 97461341

IUPACN-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@H]12)C1CC1
InChIInChI=1S/C16H22N2O2S/c19-16(12-3-4-12)17-13-9-18(8-11-5-7-21-10-11)14-2-1-6-20-15(13)14/h5,7,10,12-15H,1-4,6,8-9H2,(H,17,19)/t13-,14+,15+/m0/s1
InChIKeyGJKAXTIGZNEUSC-RRFJBIMHSA-N
MW306.43 g/mol
LogP2.01
Rot. Bonds4

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

N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide (PubChem CID 97461341) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
PubChem CID97461341
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@H]12)C1CC1
InChIInChI=1S/C16H22N2O2S/c19-16(12-3-4-12)17-13-9-18(8-11-5-7-21-10-11)14-2-1-6-20-15(13)14/h5,7,10,12-15H,1-4,6,8-9H2,(H,17,19)/t13-,14+,15+/m0/s1
InChIKeyGJKAXTIGZNEUSC-RRFJBIMHSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide (CID 97461341) is N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide is O=C(N[C@H]1CN(Cc2ccsc2)[C@@H]2CCCO[C@H]12)C1CC1.
What is the InChIKey of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
The InChIKey is GJKAXTIGZNEUSC-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-16(12-3-4-12)17-13-9-18(8-11-5-7-21-10-11)14-2-1-6-20-15(13)14/h5,7,10,12-15H,1-4,6,8-9H2,(H,17,19)/t13-,14+,15+/m0/s1.
What are the key properties of N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 97461341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).