N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

C27H30ClNO4S — CID 44581545

IUPACN-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESCOCC(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H30ClNO4S/c1-31-17-22(16-19-6-8-20(28)9-7-19)29(21-10-12-27(13-11-21)32-14-15-33-27)26(30)24-18-34-25-5-3-2-4-23(24)25/h2-9,18,21-22H,10-17H2,1H3
InChIKeyLPZCIQFPQFGVNC-UHFFFAOYSA-N
MW500.06 g/mol
LogP5.94
Rot. Bonds7

About N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44581545) has the molecular formula C27H30ClNO4S and a molecular weight of 500.06 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44581545
Molecular FormulaC27H30ClNO4S
Molecular Weight500.06 g/mol
Exact Mass499.16
IUPAC NameN-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESCOCC(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H30ClNO4S/c1-31-17-22(16-19-6-8-20(28)9-7-19)29(21-10-12-27(13-11-21)32-14-15-33-27)26(30)24-18-34-25-5-3-2-4-23(24)25/h2-9,18,21-22H,10-17H2,1H3
InChIKeyLPZCIQFPQFGVNC-UHFFFAOYSA-N
XLogP5.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.06
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44581545) is N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is COCC(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is LPZCIQFPQFGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4S/c1-31-17-22(16-19-6-8-20(28)9-7-19)29(21-10-12-27(13-11-21)32-14-15-33-27)26(30)24-18-34-25-5-3-2-4-23(24)25/h2-9,18,21-22H,10-17H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 500.06 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44581545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).