1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone

C19H22N2O2S2 — CID 70739645

IUPAC1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H]3CCN(Cc4ccc(C)s4)[C@@H]3C2)s1
InChIInChI=1S/C19H22N2O2S2/c1-12-3-4-15(24-12)10-20-8-7-14-9-21(11-16(14)20)19(23)18-6-5-17(25-18)13(2)22/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyTZOUSFDWSDHFAJ-GOEBONIOSA-N
MW374.53 g/mol
LogP3.67
Rot. Bonds4

About 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone

1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone (PubChem CID 70739645) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone
PubChem CID70739645
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Name1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H]3CCN(Cc4ccc(C)s4)[C@@H]3C2)s1
InChIInChI=1S/C19H22N2O2S2/c1-12-3-4-15(24-12)10-20-8-7-14-9-21(11-16(14)20)19(23)18-6-5-17(25-18)13(2)22/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyTZOUSFDWSDHFAJ-GOEBONIOSA-N
XLogP3.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636
[(3aS,4R,6aR)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 99777594
6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 154830528
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 124813328
N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070174
(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916742
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 82750333
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone (CID 70739645) is 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2C[C@@H]3CCN(Cc4ccc(C)s4)[C@@H]3C2)s1.
What is the InChIKey of 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is TZOUSFDWSDHFAJ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-12-3-4-15(24-12)10-20-8-7-14-9-21(11-16(14)20)19(23)18-6-5-17(25-18)13(2)22/h3-6,14,16H,7-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 374.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3aS,6aS)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70739645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).