methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate

C19H20N2O4S — CID 154795505

IUPACmethyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate
SMILESCOC(=O)CCCC(=O)Nc1sc2c(c1C(=O)c1ccncc1)CCC2
InChIInChI=1S/C19H20N2O4S/c1-25-16(23)7-3-6-15(22)21-19-17(13-4-2-5-14(13)26-19)18(24)12-8-10-20-11-9-12/h8-11H,2-7H2,1H3,(H,21,22)
InChIKeyKDCCGSALSABYQK-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.14
Rot. Bonds7

About methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate

methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate (PubChem CID 154795505) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate
PubChem CID154795505
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate
SMILESCOC(=O)CCCC(=O)Nc1sc2c(c1C(=O)c1ccncc1)CCC2
InChIInChI=1S/C19H20N2O4S/c1-25-16(23)7-3-6-15(22)21-19-17(13-4-2-5-14(13)26-19)18(24)12-8-10-20-11-9-12/h8-11H,2-7H2,1H3,(H,21,22)
InChIKeyKDCCGSALSABYQK-UHFFFAOYSA-N
XLogP3.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate with MolForge

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Related Compounds

methyl 2-[2-[[3-(4-methylbenzoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetate
CID 167958174
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
methyl 2-[4-(methylamino)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 61252877
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
3-ethoxy-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 56500560
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] pyridine-4-carboxylate
CID 2454611
methyl 2-(heptanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 3368509

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate?
The IUPAC name of methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate (CID 154795505) is methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate.
What is the SMILES notation for methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate?
The canonical SMILES for methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate is COC(=O)CCCC(=O)Nc1sc2c(c1C(=O)c1ccncc1)CCC2.
What is the InChIKey of methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate?
The InChIKey is KDCCGSALSABYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-25-16(23)7-3-6-15(22)21-19-17(13-4-2-5-14(13)26-19)18(24)12-8-10-20-11-9-12/h8-11H,2-7H2,1H3,(H,21,22).
What are the key properties of methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate?
methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate has a molecular weight of 372.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-5-[[3-(pyridine-4-carbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]pentanoate is sourced from PubChem (CID 154795505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).