ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate

C22H27N3O4S2 — CID 55865590

IUPACethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C22H27N3O4S2/c1-2-29-22(28)19-17(15-4-5-15)14-31-20(19)23-18(26)12-24-7-3-8-25(10-9-24)21(27)16-6-11-30-13-16/h6,11,13-15H,2-5,7-10,12H2,1H3,(H,23,26)
InChIKeyXIJBPGQZCSKTFS-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.65
Rot. Bonds7

About ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55865590) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID55865590
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C22H27N3O4S2/c1-2-29-22(28)19-17(15-4-5-15)14-31-20(19)23-18(26)12-24-7-3-8-25(10-9-24)21(27)16-6-11-30-13-16/h6,11,13-15H,2-5,7-10,12H2,1H3,(H,23,26)
InChIKeyXIJBPGQZCSKTFS-UHFFFAOYSA-N
XLogP3.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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CID 8901519
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ethyl 4-cyclopropyl-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55849862
ethyl 1-[2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931147
ethyl 4-cyclopropyl-2-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 8898976
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
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CID 55845490
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 4-cyclopropyl-2-[[2-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
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ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 55865590) is ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CN1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is XIJBPGQZCSKTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-2-29-22(28)19-17(15-4-5-15)14-31-20(19)23-18(26)12-24-7-3-8-25(10-9-24)21(27)16-6-11-30-13-16/h6,11,13-15H,2-5,7-10,12H2,1H3,(H,23,26).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55865590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).