2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate

C30H40N4O4S2 — CID 138633026

IUPAC2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
SMILESCc1cc2c(cn1)C(=O)N(c1cccc(OC(CCN(C)C(=O)OCCS(C)(C)C)c3cccs3)c1)CCN2C
InChIInChI=1S/C30H40N4O4S2/c1-22-19-26-25(21-31-22)29(35)34(15-14-32(26)2)23-9-7-10-24(20-23)38-27(28-11-8-17-39-28)12-13-33(3)30(36)37-16-18-40(4,5)6/h7-11,17,19-21,27H,12-16,18H2,1-6H3
InChIKeyXXPIDMNCJJLBMA-UHFFFAOYSA-N
MW584.81 g/mol
LogP5.82
Rot. Bonds10

About 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate

2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate (PubChem CID 138633026) has the molecular formula C30H40N4O4S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
PubChem CID138633026
Molecular FormulaC30H40N4O4S2
Molecular Weight584.81 g/mol
Exact Mass584.25
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate
SMILESCc1cc2c(cn1)C(=O)N(c1cccc(OC(CCN(C)C(=O)OCCS(C)(C)C)c3cccs3)c1)CCN2C
InChIInChI=1S/C30H40N4O4S2/c1-22-19-26-25(21-31-22)29(35)34(15-14-32(26)2)23-9-7-10-24(20-23)38-27(28-11-8-17-39-28)12-13-33(3)30(36)37-16-18-40(4,5)6/h7-11,17,19-21,27H,12-16,18H2,1-6H3
InChIKeyXXPIDMNCJJLBMA-UHFFFAOYSA-N
XLogP5.82
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate (CID 138633026) is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate is Cc1cc2c(cn1)C(=O)N(c1cccc(OC(CCN(C)C(=O)OCCS(C)(C)C)c3cccs3)c1)CCN2C.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate?
The InChIKey is XXPIDMNCJJLBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S2/c1-22-19-26-25(21-31-22)29(35)34(15-14-32(26)2)23-9-7-10-24(20-23)38-27(28-11-8-17-39-28)12-13-33(3)30(36)37-16-18-40(4,5)6/h7-11,17,19-21,27H,12-16,18H2,1-6H3.
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate?
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate has a molecular weight of 584.81 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[3-(1,8-dimethyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)phenoxy]-3-thiophen-2-ylpropyl]-N-methylcarbamate is sourced from PubChem (CID 138633026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).