ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate

C18H26N3O4S+ — CID 9304587

IUPACethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C18H25N3O4S/c1-2-25-18(24)15-13(11-5-6-11)10-26-17(15)20-14(22)9-21-7-3-4-12(8-21)16(19)23/h10-12H,2-9H2,1H3,(H2,19,23)(H,20,22)/p+1/t12-/m0/s1
InChIKeyBAHRCWUVCYHPBG-LBPRGKRZSA-O
MW380.49 g/mol
LogP0.52
Rot. Bonds7

About ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 9304587) has the molecular formula C18H26N3O4S+ and a molecular weight of 380.49 g/mol. Its IUPAC name is ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID9304587
Molecular FormulaC18H26N3O4S+
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Nameethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C18H25N3O4S/c1-2-25-18(24)15-13(11-5-6-11)10-26-17(15)20-14(22)9-21-7-3-4-12(8-21)16(19)23/h10-12H,2-9H2,1H3,(H2,19,23)(H,20,22)/p+1/t12-/m0/s1
InChIKeyBAHRCWUVCYHPBG-LBPRGKRZSA-O
XLogP0.52
TPSA102.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 8725047
ethyl 4-cyclopropyl-2-[[2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000285
ethyl 4-cyclopropyl-2-[[2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetyl]amino]thiophene-3-carboxylate
CID 9000282
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012314
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate (CID 9304587) is ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is BAHRCWUVCYHPBG-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H25N3O4S/c1-2-25-18(24)15-13(11-5-6-11)10-26-17(15)20-14(22)9-21-7-3-4-12(8-21)16(19)23/h10-12H,2-9H2,1H3,(H2,19,23)(H,20,22)/p+1/t12-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3S)-3-carbamoylpiperidin-1-ium-1-yl]acetyl]amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 9304587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).