ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H30N2O3S — CID 28692647

IUPACethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c1
InChIInChI=1S/C24H30N2O3S/c1-6-29-22(27)20-18-12-7-8-13-19(18)30-21(20)25-23(28)26-24(4,5)17-11-9-10-16(14-17)15(2)3/h9-11,14H,2,6-8,12-13H2,1,3-5H3,(H2,25,26,28)
InChIKeyIIZPNROJYRKYFM-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.89
Rot. Bonds6

About ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 28692647) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID28692647
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c1
InChIInChI=1S/C24H30N2O3S/c1-6-29-22(27)20-18-12-7-8-13-19(18)30-21(20)25-23(28)26-24(4,5)17-11-9-10-16(14-17)15(2)3/h9-11,14H,2,6-8,12-13H2,1,3-5H3,(H2,25,26,28)
InChIKeyIIZPNROJYRKYFM-UHFFFAOYSA-N
XLogP5.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 28693505
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7922722
ethyl 2-[[3-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoylamino]-4-methylphenyl]carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3923310
ethyl 2-[(3-chlorophenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1226611
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 28692647) is ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c1.
What is the InChIKey of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IIZPNROJYRKYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-6-29-22(27)20-18-12-7-8-13-19(18)30-21(20)25-23(28)26-24(4,5)17-11-9-10-16(14-17)15(2)3/h9-11,14H,2,6-8,12-13H2,1,3-5H3,(H2,25,26,28).
What are the key properties of ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 426.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 28692647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).