methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate

C35H46N6O8S3 — CID 134215486

About methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate

methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate (PubChem CID 134215486) has the molecular formula C35H46N6O8S3 and a molecular weight of 774.99 g/mol. Its IUPAC name is methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
• PubChem CID: 134215486
• Molecular Formula: C35H46N6O8S3
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.25
• IUPAC Name: methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(CC2C(=O)Nc3ccc(/C=N/S(=O)(=O)c4cc5c(s4)S(=O)(=O)[C@@H](C)C[C@@H]5N(CC)C(=O)OC)cc32)c1C
• InChI: InChI=1S/C35H46N6O8S3/c1-8-40(9-2)14-13-36-33(43)31-21(5)28(38-22(31)6)17-25-24-16-23(11-12-27(24)39-32(25)42)19-37-52(47,48)30-18-26-29(41(10-3)35(44)49-7)15-20(4)51(45,46)34(26)50-30/h11-12,16,18-20,25,29,38H,8-10,13-15,17H2,1-7H3,(H,36,43)(H,39,42)/b37-19+/t20-,25?,29-/m0/s1
• InChIKey: YCFXGKULAVXMHQ-XOEIEYBQSA-N
• XLogP: 4.55
• TPSA: 187.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?

The IUPAC name of methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate (CID 134215486) is methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate.

What is the SMILES notation for methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?

The canonical SMILES for methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate is CCN(CC)CCNC(=O)c1c(C)[nH]c(CC2C(=O)Nc3ccc(/C=N/S(=O)(=O)c4cc5c(s4)S(=O)(=O)[C@@H](C)C[C@@H]5N(CC)C(=O)OC)cc32)c1C.

What is the InChIKey of methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?

The InChIKey is YCFXGKULAVXMHQ-XOEIEYBQSA-N. The full InChI is InChI=1S/C35H46N6O8S3/c1-8-40(9-2)14-13-36-33(43)31-21(5)28(38-22(31)6)17-25-24-16-23(11-12-27(24)39-32(25)42)19-37-52(47,48)30-18-26-29(41(10-3)35(44)49-7)15-20(4)51(45,46)34(26)50-30/h11-12,16,18-20,25,29,38H,8-10,13-15,17H2,1-7H3,(H,36,43)(H,39,42)/b37-19+/t20-,25?,29-/m0/s1.

What are the key properties of methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate?

methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate has a molecular weight of 774.99 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,6S)-2-[(E)-[3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methyl]-2-oxo-1,3-dihydroindol-5-yl]methylideneamino]sulfonyl-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate is sourced from PubChem (CID 134215486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).