ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

C21H27N3O3S — CID 95302377

IUPACethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCC[C@H](N4CCCC4)C3)ccc2s1
InChIInChI=1S/C21H27N3O3S/c1-2-27-20(25)19-13-15-12-16(7-8-18(15)28-19)22-21(26)24-11-5-6-17(14-24)23-9-3-4-10-23/h7-8,12-13,17H,2-6,9-11,14H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyXIHGZMJUBLZGNP-KRWDZBQOSA-N
MW401.53 g/mol
LogP4.17
Rot. Bonds4

About ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 95302377) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID95302377
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCC[C@H](N4CCCC4)C3)ccc2s1
InChIInChI=1S/C21H27N3O3S/c1-2-27-20(25)19-13-15-12-16(7-8-18(15)28-19)22-21(26)24-11-5-6-17(14-24)23-9-3-4-10-23/h7-8,12-13,17H,2-6,9-11,14H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyXIHGZMJUBLZGNP-KRWDZBQOSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 47040792
ethyl 5-[[4-(4-methoxyphenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 55740991
ethyl 5-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 52626615
methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
CID 99808497
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
ethyl 5-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]-1-benzothiophene-2-carboxylate
CID 55740830
ethyl 2-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 124614156
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47049742

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 95302377) is ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCC[C@H](N4CCCC4)C3)ccc2s1.
What is the InChIKey of ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is XIHGZMJUBLZGNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-27-20(25)19-13-15-12-16(7-8-18(15)28-19)22-21(26)24-11-5-6-17(14-24)23-9-3-4-10-23/h7-8,12-13,17H,2-6,9-11,14H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 95302377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).