methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C30H42NO6PS — CID 67985998

IUPACmethyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCCOP(C)(=O)Cc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CCC(O)CC3)c(C(=O)OC)s2)cc1
InChIInChI=1S/C30H42NO6PS/c1-5-37-38(4,35)19-21-8-12-22(13-9-21)27-18-26(28(39-27)30(34)36-3)31(24-14-16-25(32)17-15-24)29(33)23-10-6-20(2)7-11-23/h8-9,12-13,18,20,23-25,32H,5-7,10-11,14-17,19H2,1-4H3
InChIKeyHJWQWLZUTCEUSW-UHFFFAOYSA-N
MW575.71 g/mol
LogP7.11
Rot. Bonds9

About methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 67985998) has the molecular formula C30H42NO6PS and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
PubChem CID67985998
Molecular FormulaC30H42NO6PS
Molecular Weight575.71 g/mol
Exact Mass575.25
IUPAC Namemethyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCCOP(C)(=O)Cc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CCC(O)CC3)c(C(=O)OC)s2)cc1
InChIInChI=1S/C30H42NO6PS/c1-5-37-38(4,35)19-21-8-12-22(13-9-21)27-18-26(28(39-27)30(34)36-3)31(24-14-16-25(32)17-15-24)29(33)23-10-6-20(2)7-11-23/h8-9,12-13,18,20,23-25,32H,5-7,10-11,14-17,19H2,1-4H3
InChIKeyHJWQWLZUTCEUSW-UHFFFAOYSA-N
XLogP7.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 67985998) is methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is CCOP(C)(=O)Cc1ccc(-c2cc(N(C(=O)C3CCC(C)CC3)C3CCC(O)CC3)c(C(=O)OC)s2)cc1.
What is the InChIKey of methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The InChIKey is HJWQWLZUTCEUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42NO6PS/c1-5-37-38(4,35)19-21-8-12-22(13-9-21)27-18-26(28(39-27)30(34)36-3)31(24-14-16-25(32)17-15-24)29(33)23-10-6-20(2)7-11-23/h8-9,12-13,18,20,23-25,32H,5-7,10-11,14-17,19H2,1-4H3.
What are the key properties of methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 67985998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).