propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22N2O5S — CID 2885918

IUPACpropan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C21H22N2O5S/c1-13(2)28-21(25)19-16-5-3-4-6-17(16)29-20(19)22-18(24)12-9-14-7-10-15(11-8-14)23(26)27/h7-13H,3-6H2,1-2H3,(H,22,24)
InChIKeyNFZQLIMLNRVESY-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.75
Rot. Bonds6

About propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2885918) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2885918
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namepropan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C21H22N2O5S/c1-13(2)28-21(25)19-16-5-3-4-6-17(16)29-20(19)22-18(24)12-9-14-7-10-15(11-8-14)23(26)27/h7-13H,3-6H2,1-2H3,(H,22,24)
InChIKeyNFZQLIMLNRVESY-UHFFFAOYSA-N
XLogP4.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1008170
propan-2-yl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6047757
propan-2-yl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 6008706
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
methyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107588
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1107587
(E)-4-oxo-4-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]but-2-enoic acid
CID 903698
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1351461
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoyloxy]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3890629
propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2164208
methyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4102534
methyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5450749

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2885918) is propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NFZQLIMLNRVESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-13(2)28-21(25)19-16-5-3-4-6-17(16)29-20(19)22-18(24)12-9-14-7-10-15(11-8-14)23(26)27/h7-13H,3-6H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2885918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).