methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C27H36N2O4S2 — CID 18911681

IUPACmethyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
InChIInChI=1S/C27H36N2O4S2/c1-6-20(34-18-12-10-11-17(15-18)28-22(30)16-27(2,3)4)24(31)29-25-23(26(32)33-5)19-13-8-7-9-14-21(19)35-25/h10-12,15,20H,6-9,13-14,16H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyYUHDGGCTIRWXOP-UHFFFAOYSA-N
MW516.73 g/mol
LogP6.69
Rot. Bonds8

About methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 18911681) has the molecular formula C27H36N2O4S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID18911681
Molecular FormulaC27H36N2O4S2
Molecular Weight516.73 g/mol
Exact Mass516.21
IUPAC Namemethyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
InChIInChI=1S/C27H36N2O4S2/c1-6-20(34-18-12-10-11-17(15-18)28-22(30)16-27(2,3)4)24(31)29-25-23(26(32)33-5)19-13-8-7-9-14-21(19)35-25/h10-12,15,20H,6-9,13-14,16H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyYUHDGGCTIRWXOP-UHFFFAOYSA-N
XLogP6.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909449
methyl 2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910891
6-O-tert-butyl 3-O-methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18911704
methyl 2-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911549
methyl 2-[2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909173
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909044
methyl 2-[2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911165
ethyl 2-[2-[3-(butanoylamino)phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909054
methyl 2-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18910625
methyl 2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910759
methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317799
ethyl 2-[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18911946

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 18911681) is methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)CC(C)(C)C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.
What is the InChIKey of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is YUHDGGCTIRWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S2/c1-6-20(34-18-12-10-11-17(15-18)28-22(30)16-27(2,3)4)24(31)29-25-23(26(32)33-5)19-13-8-7-9-14-21(19)35-25/h10-12,15,20H,6-9,13-14,16H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 516.73 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18911681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).