4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid

C16H19NO5S — CID 5221128

IUPAC4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCOC(=O)c1c(NC(=O)C=C(C)C(=O)O)sc2c1CCCCC2
InChIInChI=1S/C16H19NO5S/c1-9(15(19)20)8-12(18)17-14-13(16(21)22-2)10-6-4-3-5-7-11(10)23-14/h8H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLDVWOVYAKQCNEG-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.77
Rot. Bonds4

About 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid

4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 5221128) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
PubChem CID5221128
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
SMILESCOC(=O)c1c(NC(=O)C=C(C)C(=O)O)sc2c1CCCCC2
InChIInChI=1S/C16H19NO5S/c1-9(15(19)20)8-12(18)17-14-13(16(21)22-2)10-6-4-3-5-7-11(10)23-14/h8H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLDVWOVYAKQCNEG-UHFFFAOYSA-N
XLogP2.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
CID 17481838
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 6258614
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509
6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5171423

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid (CID 5221128) is 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid is COC(=O)c1c(NC(=O)C=C(C)C(=O)O)sc2c1CCCCC2.
What is the InChIKey of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is LDVWOVYAKQCNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-9(15(19)20)8-12(18)17-14-13(16(21)22-2)10-6-4-3-5-7-11(10)23-14/h8H,3-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid?
4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 337.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 5221128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).