propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H21ClN2O5S — CID 2164208

IUPACpropan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C20H21ClN2O5S/c1-11(2)28-20(25)17-14-6-4-3-5-7-16(14)29-19(17)22-18(24)13-9-8-12(23(26)27)10-15(13)21/h8-11H,3-7H2,1-2H3,(H,22,24)
InChIKeyQKQOLUQAMRYRAN-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.40
Rot. Bonds5

About propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2164208) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2164208
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Namepropan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C20H21ClN2O5S/c1-11(2)28-20(25)17-14-6-4-3-5-7-16(14)29-19(17)22-18(24)13-9-8-12(23(26)27)10-15(13)21/h8-11H,3-7H2,1-2H3,(H,22,24)
InChIKeyQKQOLUQAMRYRAN-UHFFFAOYSA-N
XLogP5.40
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 997654
propan-2-yl 2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219242
propan-2-yl 2-[[2-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3455431
propan-2-yl 2-[(5-nitro-1H-pyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135803057
2-[(2-chloro-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219265
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2885918
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3566052
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-[(3,4-dichlorophenyl)carbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4620446
propan-2-yl 2-[(2,4-dinitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170161
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1008170
1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 16958719

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2164208) is propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CC(C)OC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2.
What is the InChIKey of propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is QKQOLUQAMRYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-11(2)28-20(25)17-14-6-4-3-5-7-16(14)29-19(17)22-18(24)13-9-8-12(23(26)27)10-15(13)21/h8-11H,3-7H2,1-2H3,(H,22,24).
What are the key properties of propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2-chloro-4-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2164208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).