[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate

C21H25N3O4S — CID 71125572

IUPAC[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
SMILESNc1c(NC(=O)CCc2cccc(O)c2)sc2c1CCC(OC(=O)NC1CC1)C2
InChIInChI=1S/C21H25N3O4S/c22-19-16-8-7-15(28-21(27)23-13-5-6-13)11-17(16)29-20(19)24-18(26)9-4-12-2-1-3-14(25)10-12/h1-3,10,13,15,25H,4-9,11,22H2,(H,23,27)(H,24,26)
InChIKeyMKCLVSMSUDNVEQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.35
Rot. Bonds6

About [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate

[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate (PubChem CID 71125572) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
PubChem CID71125572
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
SMILESNc1c(NC(=O)CCc2cccc(O)c2)sc2c1CCC(OC(=O)NC1CC1)C2
InChIInChI=1S/C21H25N3O4S/c22-19-16-8-7-15(28-21(27)23-13-5-6-13)11-17(16)29-20(19)24-18(26)9-4-12-2-1-3-14(25)10-12/h1-3,10,13,15,25H,4-9,11,22H2,(H,23,27)(H,24,26)
InChIKeyMKCLVSMSUDNVEQ-UHFFFAOYSA-N
XLogP3.35
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
CID 70794901
[3-amino-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
CID 71125744
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 58152207
[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 143626309
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
CID 66942393
[3-ethynyl-2-[3-(3-hydroxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxan-4-ylmethyl)carbamate
CID 89294730
[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-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
CID 71125724
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-pyridin-3-ylcarbamate
CID 58152425
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,3-thiazol-5-ylmethyl carbonate
CID 66941996
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 66942687

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
The IUPAC name of [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate (CID 71125572) is [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate.
What is the SMILES notation for [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
The canonical SMILES for [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate is Nc1c(NC(=O)CCc2cccc(O)c2)sc2c1CCC(OC(=O)NC1CC1)C2.
What is the InChIKey of [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
The InChIKey is MKCLVSMSUDNVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c22-19-16-8-7-15(28-21(27)23-13-5-6-13)11-17(16)29-20(19)24-18(26)9-4-12-2-1-3-14(25)10-12/h1-3,10,13,15,25H,4-9,11,22H2,(H,23,27)(H,24,26).
What are the key properties of [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate has a molecular weight of 415.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate is sourced from PubChem (CID 71125572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).