propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

C28H39NO4S — CID 4073946

IUPACpropan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)c1
InChIInChI=1S/C28H39NO4S/c1-4-18-32-22-15-13-14-21(19-22)26(30)29-27-25(28(31)33-20(2)3)23-16-11-9-7-5-6-8-10-12-17-24(23)34-27/h13-15,19-20H,4-12,16-18H2,1-3H3,(H,29,30)
InChIKeyLEGXERXMVBJTNR-UHFFFAOYSA-N
MW485.69 g/mol
LogP7.57
Rot. Bonds7

About propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate

propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (PubChem CID 4073946) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
PubChem CID4073946
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Namepropan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
SMILESCCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)c1
InChIInChI=1S/C28H39NO4S/c1-4-18-32-22-15-13-14-21(19-22)26(30)29-27-25(28(31)33-20(2)3)23-16-11-9-7-5-6-8-10-12-17-24(23)34-27/h13-15,19-20H,4-12,16-18H2,1-3H3,(H,29,30)
InChIKeyLEGXERXMVBJTNR-UHFFFAOYSA-N
XLogP7.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-butoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956509
propan-2-yl 2-[[3-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5051542
methyl 2-[[3-(2-phenylethoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17134312
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
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
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
propan-2-yl 2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5191274
propyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4167613
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
propan-2-yl 2-(pentanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5107515

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate (CID 4073946) is propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is CCCOc1cccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCCCCCCCC3)c1.
What is the InChIKey of propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
The InChIKey is LEGXERXMVBJTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-4-18-32-22-15-13-14-21(19-22)26(30)29-27-25(28(31)33-20(2)3)23-16-11-9-7-5-6-8-10-12-17-24(23)34-27/h13-15,19-20H,4-12,16-18H2,1-3H3,(H,29,30).
What are the key properties of propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate?
propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate has a molecular weight of 485.69 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-propoxybenzoyl)amino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate is sourced from PubChem (CID 4073946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).