ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

C18H27N4O4S+ — CID 9431210

IUPACethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1
InChIInChI=1S/C18H26N4O4S/c1-3-26-18(25)22-9-7-21(8-10-22)11(2)16(24)20-17-14(15(19)23)12-5-4-6-13(12)27-17/h11H,3-10H2,1-2H3,(H2,19,23)(H,20,24)/p+1/t11-/m0/s1
InChIKeyIXMLUZFXFSLUMO-NSHDSACASA-O
MW395.51 g/mol
LogP0.02
Rot. Bonds5

About ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (PubChem CID 9431210) has the molecular formula C18H27N4O4S+ and a molecular weight of 395.51 g/mol. Its IUPAC name is ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
PubChem CID9431210
Molecular FormulaC18H27N4O4S+
Molecular Weight395.51 g/mol
Exact Mass395.17
IUPAC Nameethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1
InChIInChI=1S/C18H26N4O4S/c1-3-26-18(25)22-9-7-21(8-10-22)11(2)16(24)20-17-14(15(19)23)12-5-4-6-13(12)27-17/h11H,3-10H2,1-2H3,(H2,19,23)(H,20,24)/p+1/t11-/m0/s1
InChIKeyIXMLUZFXFSLUMO-NSHDSACASA-O
XLogP0.02
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431216
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 9444766
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2463960
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9431517
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9249138
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[[(2S)-2-(4-methylpiperidin-1-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9444091
S-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949122
ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306587

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate (CID 9431210) is ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1.
What is the InChIKey of ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is IXMLUZFXFSLUMO-NSHDSACASA-O. The full InChI is InChI=1S/C18H26N4O4S/c1-3-26-18(25)22-9-7-21(8-10-22)11(2)16(24)20-17-14(15(19)23)12-5-4-6-13(12)27-17/h11H,3-10H2,1-2H3,(H2,19,23)(H,20,24)/p+1/t11-/m0/s1.
What are the key properties of ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 9431210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).