N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

C25H27NO6S — CID 55488311

IUPACN-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2sc3c(c2C(=O)c2ccco2)CCC(C)C3)cc(OC)c1OC
InChIInChI=1S/C25H27NO6S/c1-14-7-8-16-20(10-14)33-25(22(16)23(28)17-6-5-9-32-17)26-21(27)13-15-11-18(29-2)24(31-4)19(12-15)30-3/h5-6,9,11-12,14H,7-8,10,13H2,1-4H3,(H,26,27)
InChIKeyYXBRMRFZRCDNDZ-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.90
Rot. Bonds8

About N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 55488311) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID55488311
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC NameN-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2sc3c(c2C(=O)c2ccco2)CCC(C)C3)cc(OC)c1OC
InChIInChI=1S/C25H27NO6S/c1-14-7-8-16-20(10-14)33-25(22(16)23(28)17-6-5-9-32-17)26-21(27)13-15-11-18(29-2)24(31-4)19(12-15)30-3/h5-6,9,11-12,14H,7-8,10,13H2,1-4H3,(H,26,27)
InChIKeyYXBRMRFZRCDNDZ-UHFFFAOYSA-N
XLogP4.90
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6S)-3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 95608703
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
[2-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4844253
N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 55600126
N-[(6S)-3-(diethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1002857
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597361
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42963829
2-[2-[[(6R)-3-(furan-2-ylmethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27524283
methyl (6S)-2-[[2-(2,4-dimethylphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7596941
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 55488311) is N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2sc3c(c2C(=O)c2ccco2)CCC(C)C3)cc(OC)c1OC.
What is the InChIKey of N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is YXBRMRFZRCDNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-14-7-8-16-20(10-14)33-25(22(16)23(28)17-6-5-9-32-17)26-21(27)13-15-11-18(29-2)24(31-4)19(12-15)30-3/h5-6,9,11-12,14H,7-8,10,13H2,1-4H3,(H,26,27).
What are the key properties of N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 469.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 55488311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).