ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

C33H41N5O8S2 — CID 4224886

IUPACethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OCC)n2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C33H41N5O8S2/c1-9-37(10-2)30(41)24-18(7)22(32(43)45-13-5)28(47-24)35-26(39)20-16-15-17-21(34-20)27(40)36-29-23(33(44)46-14-6)19(8)25(48-29)31(42)38(11-3)12-4/h15-17H,9-14H2,1-8H3,(H,35,39)(H,36,40)
InChIKeyYTQNVYITFNLKOQ-UHFFFAOYSA-N
MW699.85 g/mol
LogP5.64
Rot. Bonds14

About ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4224886) has the molecular formula C33H41N5O8S2 and a molecular weight of 699.85 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID4224886
Molecular FormulaC33H41N5O8S2
Molecular Weight699.85 g/mol
Exact Mass699.24
IUPAC Nameethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OCC)n2)sc(C(=O)N(CC)CC)c1C
InChIInChI=1S/C33H41N5O8S2/c1-9-37(10-2)30(41)24-18(7)22(32(43)45-13-5)28(47-24)35-26(39)20-16-15-17-21(34-20)27(40)36-29-23(33(44)46-14-6)19(8)25(48-29)31(42)38(11-3)12-4/h15-17H,9-14H2,1-8H3,(H,35,39)(H,36,40)
InChIKeyYTQNVYITFNLKOQ-UHFFFAOYSA-N
XLogP5.64
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 28693708
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4148218
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503367
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 3269988
methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 3505918
methyl 2-[(3,4-dichlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1359160
methyl 2-[(2-bromobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3575834
methyl 5-(diethylcarbamoyl)-2-[(2-ethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3268263

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 4224886) is ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(C(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OCC)n2)sc(C(=O)N(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YTQNVYITFNLKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O8S2/c1-9-37(10-2)30(41)24-18(7)22(32(43)45-13-5)28(47-24)35-26(39)20-16-15-17-21(34-20)27(40)36-29-23(33(44)46-14-6)19(8)25(48-29)31(42)38(11-3)12-4/h15-17H,9-14H2,1-8H3,(H,35,39)(H,36,40).
What are the key properties of ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 699.85 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4224886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).