[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate

C27H32N2O5S — CID 89294730

IUPAC[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
SMILESC#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(OC(=O)NCC1CCOCC1)C2
InChIInChI=1S/C27H32N2O5S/c1-3-22-23-8-7-21(34-27(32)28-16-18-9-11-33-12-10-18)15-24(23)35-26(22)29-25(31)13-17(2)19-5-4-6-20(30)14-19/h1,4-6,14,17-18,21,30H,7-13,15-16H2,2H3,(H,28,32)(H,29,31)
InChIKeyYNJYLSKHVUDDOV-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.58
Rot. Bonds7

About [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate

[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate (PubChem CID 89294730) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
PubChem CID89294730
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
SMILESC#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(OC(=O)NCC1CCOCC1)C2
InChIInChI=1S/C27H32N2O5S/c1-3-22-23-8-7-21(34-27(32)28-16-18-9-11-33-12-10-18)15-24(23)35-26(22)29-25(31)13-17(2)19-5-4-6-20(30)14-19/h1,4-6,14,17-18,21,30H,7-13,15-16H2,2H3,(H,28,32)(H,29,31)
InChIKeyYNJYLSKHVUDDOV-UHFFFAOYSA-N
XLogP4.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 89294990
[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2-ethylpyrazol-3-yl)methyl]carbamate
CID 89294988
[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66944219
[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(1H-pyrazol-4-yl)ethyl]carbamate
CID 66943114
[3-amino-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]carbamate
CID 89294734
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
CID 58152389
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66942912
[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 71125572
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
CID 66943923
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
CID 66942283
(3S)-N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-3-(3-fluorophenyl)butanamide
CID 68636426
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681

Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate (CID 89294730) is [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate is C#Cc1c(NC(=O)CC(C)c2cccc(O)c2)sc2c1CCC(OC(=O)NCC1CCOCC1)C2.
What is the InChIKey of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate?
The InChIKey is YNJYLSKHVUDDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-3-22-23-8-7-21(34-27(32)28-16-18-9-11-33-12-10-18)15-24(23)35-26(22)29-25(31)13-17(2)19-5-4-6-20(30)14-19/h1,4-6,14,17-18,21,30H,7-13,15-16H2,2H3,(H,28,32)(H,29,31).
What are the key properties of [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate?
[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate has a molecular weight of 496.63 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 89294730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).