5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid

C22H26N2O5S — CID 17377002

IUPAC5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCCCC3)c1
InChIInChI=1S/C22H26N2O5S/c1-29-15-8-5-7-14(13-15)23-21(28)20-16-9-3-2-4-10-17(16)30-22(20)24-18(25)11-6-12-19(26)27/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyKILQNIBTHJEJRD-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.47
Rot. Bonds8

About 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid

5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 17377002) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID17377002
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCCCC3)c1
InChIInChI=1S/C22H26N2O5S/c1-29-15-8-5-7-14(13-15)23-21(28)20-16-9-3-2-4-10-17(16)30-22(20)24-18(25)11-6-12-19(26)27/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeyKILQNIBTHJEJRD-UHFFFAOYSA-N
XLogP4.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377333
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3991433
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377394
4-[[3-[(2-methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 3131593
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
(3R)-3-methyl-5-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526555
methyl 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100734777
4-[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18898258
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid (CID 17377002) is 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid is COc1cccc(NC(=O)c2c(NC(=O)CCCC(=O)O)sc3c2CCCCC3)c1.
What is the InChIKey of 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KILQNIBTHJEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-29-15-8-5-7-14(13-15)23-21(28)20-16-9-3-2-4-10-17(16)30-22(20)24-18(25)11-6-12-19(26)27/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 430.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 17377002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).