methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H27N3O4S — CID 92881687

IUPACmethyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N[C@H](C(=O)N2CCc3ccccc32)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C27H27N3O4S/c1-34-26(32)22-19-12-6-8-14-21(19)35-24(22)29-27(33)28-23(18-10-3-2-4-11-18)25(31)30-16-15-17-9-5-7-13-20(17)30/h2-5,7,9-11,13,23H,6,8,12,14-16H2,1H3,(H2,28,29,33)/t23-/m0/s1
InChIKeyJTHURNPADNLICF-QHCPKHFHSA-N
MW489.60 g/mol
LogP4.87
Rot. Bonds5

About methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92881687) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID92881687
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Namemethyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)N[C@H](C(=O)N2CCc3ccccc32)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C27H27N3O4S/c1-34-26(32)22-19-12-6-8-14-21(19)35-24(22)29-27(33)28-23(18-10-3-2-4-11-18)25(31)30-16-15-17-9-5-7-13-20(17)30/h2-5,7,9-11,13,23H,6,8,12,14-16H2,1H3,(H2,28,29,33)/t23-/m0/s1
InChIKeyJTHURNPADNLICF-QHCPKHFHSA-N
XLogP4.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]benzoate
CID 46383578
methyl 2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514180
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
1-benzyl-3-[(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]urea
CID 92881630
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
methyl 2-[[4-[(3-methoxycarbonyl-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 3374203
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224
methyl 2-[[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17374135
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92881687) is methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)N[C@H](C(=O)N2CCc3ccccc32)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JTHURNPADNLICF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-34-26(32)22-19-12-6-8-14-21(19)35-24(22)29-27(33)28-23(18-10-3-2-4-11-18)25(31)30-16-15-17-9-5-7-13-20(17)30/h2-5,7,9-11,13,23H,6,8,12,14-16H2,1H3,(H2,28,29,33)/t23-/m0/s1.
What are the key properties of methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92881687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).