(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C20H23NO4S — CID 120628897

IUPAC(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCCc1csc2ccccc12)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H23NO4S/c22-18(7-3-4-14-12-26-17-6-2-1-5-16(14)17)21-10-15-11-25-9-8-20(15,13-21)19(23)24/h1-2,5-6,12,15H,3-4,7-11,13H2,(H,23,24)/t15-,20+/m0/s1
InChIKeyRAHRITJIIBIXLI-MGPUTAFESA-N
MW373.47 g/mol
LogP3.17
Rot. Bonds5

About (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628897) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628897
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCCc1csc2ccccc12)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H23NO4S/c22-18(7-3-4-14-12-26-17-6-2-1-5-16(14)17)21-10-15-11-25-9-8-20(15,13-21)19(23)24/h1-2,5-6,12,15H,3-4,7-11,13H2,(H,23,24)/t15-,20+/m0/s1
InChIKeyRAHRITJIIBIXLI-MGPUTAFESA-N
XLogP3.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[4-(4-chlorophenyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626643
(3aS,7aS)-2-(4-phenylmethoxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628768
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627209
4-(1-benzothiophen-3-yl)-1-(2,9-dioxa-6-azaspiro[4.5]decan-6-yl)butan-1-one
CID 126812463
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(3aS,7aS)-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628049
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628897) is (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(CCCc1csc2ccccc12)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is RAHRITJIIBIXLI-MGPUTAFESA-N. The full InChI is InChI=1S/C20H23NO4S/c22-18(7-3-4-14-12-26-17-6-2-1-5-16(14)17)21-10-15-11-25-9-8-20(15,13-21)19(23)24/h1-2,5-6,12,15H,3-4,7-11,13H2,(H,23,24)/t15-,20+/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-(1-benzothiophen-3-yl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).