2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide

C40H41N3O5S2 — CID 159710437

IUPAC2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](CO)c2ccccc2)CCCCC1)c1cc2ccccc2s1.O=C1OC(c2cc3ccccc3s2)=NC12CCCCC2
InChIInChI=1S/C24H26N2O3S.C16H15NO2S/c27-16-19(17-9-3-1-4-10-17)25-23(29)24(13-7-2-8-14-24)26-22(28)21-15-18-11-5-6-12-20(18)30-21;18-15-16(8-4-1-5-9-16)17-14(19-15)13-10-11-6-2-3-7-12(11)20-13/h1,3-6,9-12,15,19,27H,2,7-8,13-14,16H2,(H,25,29)(H,26,28);2-3,6-7,10H,1,4-5,8-9H2/t19-;/m1./s1
InChIKeyMYTNACUHYPNWCM-FSRHSHDFSA-N
MW707.92 g/mol
LogP8.09
Rot. Bonds7

About 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide

2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 159710437) has the molecular formula C40H41N3O5S2 and a molecular weight of 707.92 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID159710437
Molecular FormulaC40H41N3O5S2
Molecular Weight707.92 g/mol
Exact Mass707.25
IUPAC Name2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](CO)c2ccccc2)CCCCC1)c1cc2ccccc2s1.O=C1OC(c2cc3ccccc3s2)=NC12CCCCC2
InChIInChI=1S/C24H26N2O3S.C16H15NO2S/c27-16-19(17-9-3-1-4-10-17)25-23(29)24(13-7-2-8-14-24)26-22(28)21-15-18-11-5-6-12-20(18)30-21;18-15-16(8-4-1-5-9-16)17-14(19-15)13-10-11-6-2-3-7-12(11)20-13/h1,3-6,9-12,15,19,27H,2,7-8,13-14,16H2,(H,25,29)(H,26,28);2-3,6-7,10H,1,4-5,8-9H2/t19-;/m1./s1
InChIKeyMYTNACUHYPNWCM-FSRHSHDFSA-N
XLogP8.09
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide (CID 159710437) is 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](CO)c2ccccc2)CCCCC1)c1cc2ccccc2s1.O=C1OC(c2cc3ccccc3s2)=NC12CCCCC2.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MYTNACUHYPNWCM-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H26N2O3S.C16H15NO2S/c27-16-19(17-9-3-1-4-10-17)25-23(29)24(13-7-2-8-14-24)26-22(28)21-15-18-11-5-6-12-20(18)30-21;18-15-16(8-4-1-5-9-16)17-14(19-15)13-10-11-6-2-3-7-12(11)20-13/h1,3-6,9-12,15,19,27H,2,7-8,13-14,16H2,(H,25,29)(H,26,28);2-3,6-7,10H,1,4-5,8-9H2/t19-;/m1./s1.
What are the key properties of 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide?
2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 707.92 g/mol, XLogP of 8.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one;N-[1-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 159710437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).