3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

C24H25N5O4S — CID 69355543

IUPAC3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(C4CCCC(O)C4)cc3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C24H25N5O4S/c1-13-10-20-18(12-19(13)32-2)21(22(34-20)23(31)25-24-26-28-29-27-24)33-17-8-6-14(7-9-17)15-4-3-5-16(30)11-15/h6-10,12,15-16,30H,3-5,11H2,1-2H3,(H2,25,26,27,28,29,31)
InChIKeyYJPMDTHXJCOIIE-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.79
Rot. Bonds6

About 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide

3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 69355543) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID69355543
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1cc2c(Oc3ccc(C4CCCC(O)C4)cc3)c(C(=O)Nc3nn[nH]n3)sc2cc1C
InChIInChI=1S/C24H25N5O4S/c1-13-10-20-18(12-19(13)32-2)21(22(34-20)23(31)25-24-26-28-29-27-24)33-17-8-6-14(7-9-17)15-4-3-5-16(30)11-15/h6-10,12,15-16,30H,3-5,11H2,1-2H3,(H2,25,26,27,28,29,31)
InChIKeyYJPMDTHXJCOIIE-UHFFFAOYSA-N
XLogP4.79
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide (CID 69355543) is 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is COc1cc2c(Oc3ccc(C4CCCC(O)C4)cc3)c(C(=O)Nc3nn[nH]n3)sc2cc1C.
What is the InChIKey of 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is YJPMDTHXJCOIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-13-10-20-18(12-19(13)32-2)21(22(34-20)23(31)25-24-26-28-29-27-24)33-17-8-6-14(7-9-17)15-4-3-5-16(30)11-15/h6-10,12,15-16,30H,3-5,11H2,1-2H3,(H2,25,26,27,28,29,31).
What are the key properties of 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide?
3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxycyclohexyl)phenoxy]-5-methoxy-6-methyl-N-(2H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69355543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).