ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

C25H28N2O3S — CID 10160219

IUPACethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIInChI=1S/C25H28N2O3S/c1-4-6-19-23(25(28)29-5-2)22-18-14-27-12-11-15-13-16(31-3)7-8-17(15)24(27)30-21(18)10-9-20(22)26-19/h7-10,13,24,26H,4-6,11-12,14H2,1-3H3
InChIKeyCOXRSODPRFBGSM-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.47
Rot. Bonds5

About ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (PubChem CID 10160219) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
PubChem CID10160219
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Nameethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIInChI=1S/C25H28N2O3S/c1-4-6-19-23(25(28)29-5-2)22-18-14-27-12-11-15-13-16(31-3)7-8-17(15)24(27)30-21(18)10-9-20(22)26-19/h7-10,13,24,26H,4-6,11-12,14H2,1-3H3
InChIKeyCOXRSODPRFBGSM-UHFFFAOYSA-N
XLogP5.47
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The IUPAC name of ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (CID 10160219) is ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The canonical SMILES for ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is CCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3.
What is the InChIKey of ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The InChIKey is COXRSODPRFBGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-4-6-19-23(25(28)29-5-2)22-18-14-27-12-11-15-13-16(31-3)7-8-17(15)24(27)30-21(18)10-9-20(22)26-19/h7-10,13,24,26H,4-6,11-12,14H2,1-3H3.
What are the key properties of ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-methylsulfanyl-6-propyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is sourced from PubChem (CID 10160219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).