ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane

C39H54N4O5S — CID 143623870

IUPACethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane
SMILESC=C/C=N\c1cc(-c2ccc(-c3cc(N(C(=O)C4CCCCC4)C4CCC5(CC4)OCCO5)c(C(=O)OC)s3)cc2)nn1C.CC.CCC
InChIInChI=1S/C34H40N4O5S.C3H8.C2H6/c1-4-18-35-30-21-27(36-37(30)2)23-10-12-24(13-11-23)29-22-28(31(44-29)33(40)41-3)38(32(39)25-8-6-5-7-9-25)26-14-16-34(17-15-26)42-19-20-43-34;1-3-2;1-2/h4,10-13,18,21-22,25-26H,1,5-9,14-17,19-20H2,2-3H3;3H2,1-2H3;1-2H3/b35-18-;;
InChIKeyVPTMHFVVCSAPBQ-WOUYKLBGSA-N
MW690.95 g/mol
LogP9.53
Rot. Bonds8

About ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane

ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane (PubChem CID 143623870) has the molecular formula C39H54N4O5S and a molecular weight of 690.95 g/mol. Its IUPAC name is ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane.

Molecular Properties

Compound Nameethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane
PubChem CID143623870
Molecular FormulaC39H54N4O5S
Molecular Weight690.95 g/mol
Exact Mass690.38
IUPAC Nameethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane
SMILESC=C/C=N\c1cc(-c2ccc(-c3cc(N(C(=O)C4CCCCC4)C4CCC5(CC4)OCCO5)c(C(=O)OC)s3)cc2)nn1C.CC.CCC
InChIInChI=1S/C34H40N4O5S.C3H8.C2H6/c1-4-18-35-30-21-27(36-37(30)2)23-10-12-24(13-11-23)29-22-28(31(44-29)33(40)41-3)38(32(39)25-8-6-5-7-9-25)26-14-16-34(17-15-26)42-19-20-43-34;1-3-2;1-2/h4,10-13,18,21-22,25-26H,1,5-9,14-17,19-20H2,2-3H3;3H2,1-2H3;1-2H3/b35-18-;;
InChIKeyVPTMHFVVCSAPBQ-WOUYKLBGSA-N
XLogP9.53
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane with MolForge

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Related Compounds

methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 123214015
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-4-yl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 58423022
methyl 3-[(4-methylcyclohexanecarbonyl)-(4-methylidenecyclohexyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752338
methyl 3-[(4-methylcyclohexanecarbonyl)-(thian-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 59752302
methyl 5-[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 67985998
cyclohexanecarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10100367
ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
CID 144519115
methyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-(4-pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71055048
bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate
CID 159819073
methyl 3-[(4-oxocyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylate
CID 59752367
[(2S)-butan-2-yl]oxycarbonyloxymethyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;hydrochloride
CID 10416255

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane?
The IUPAC name of ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane (CID 143623870) is ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane.
What is the SMILES notation for ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane?
The canonical SMILES for ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane is C=C/C=N\c1cc(-c2ccc(-c3cc(N(C(=O)C4CCCCC4)C4CCC5(CC4)OCCO5)c(C(=O)OC)s3)cc2)nn1C.CC.CCC.
What is the InChIKey of ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane?
The InChIKey is VPTMHFVVCSAPBQ-WOUYKLBGSA-N. The full InChI is InChI=1S/C34H40N4O5S.C3H8.C2H6/c1-4-18-35-30-21-27(36-37(30)2)23-10-12-24(13-11-23)29-22-28(31(44-29)33(40)41-3)38(32(39)25-8-6-5-7-9-25)26-14-16-34(17-15-26)42-19-20-43-34;1-3-2;1-2/h4,10-13,18,21-22,25-26H,1,5-9,14-17,19-20H2,2-3H3;3H2,1-2H3;1-2H3/b35-18-;;.
What are the key properties of ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane?
ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane has a molecular weight of 690.95 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane is sourced from PubChem (CID 143623870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).