ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate

C20H26N2O4S — CID 146278898

IUPACethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc(NC(=O)C1CC1)c2C(=O)NCC1CC1
InChIInChI=1S/C20H26N2O4S/c1-2-26-20(25)14-5-3-4-13-15(18(24)21-10-11-6-7-11)19(27-16(13)14)22-17(23)12-8-9-12/h11-12,14H,2-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyAVKDPVVFZLZEIH-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.22
Rot. Bonds7

About ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate

ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate (PubChem CID 146278898) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
PubChem CID146278898
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Nameethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc(NC(=O)C1CC1)c2C(=O)NCC1CC1
InChIInChI=1S/C20H26N2O4S/c1-2-26-20(25)14-5-3-4-13-15(18(24)21-10-11-6-7-11)19(27-16(13)14)22-17(23)12-8-9-12/h11-12,14H,2-10H2,1H3,(H,21,24)(H,22,23)
InChIKeyAVKDPVVFZLZEIH-UHFFFAOYSA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
CID 167706585
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
5-[[amino-(hydroxyamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278617
(5R)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethyl-3,4-dioxocyclobuten-1-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278406
5-amino-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696176
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(3-methylbut-3-en-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146284362
ethyl N-[N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-N-(4-methylphenyl)carbamimidoyl]carbamate
CID 146278453
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420
diethyl 2-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3,7-dicarboxylate
CID 90287245
5-amino-2-(cyclopropanecarbonylamino)-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377127
(5S)-5-[[(cyanoamino)-(ethylamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 153377068
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167564658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
The IUPAC name of ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate (CID 146278898) is ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate is CCOC(=O)C1CCCc2c1sc(NC(=O)C1CC1)c2C(=O)NCC1CC1.
What is the InChIKey of ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
The InChIKey is AVKDPVVFZLZEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-2-26-20(25)14-5-3-4-13-15(18(24)21-10-11-6-7-11)19(27-16(13)14)22-17(23)12-8-9-12/h11-12,14H,2-10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate?
ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate has a molecular weight of 390.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 146278898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).