ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H29N5O8S2 — CID 5187343

IUPACethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)NC(=O)NC)C1
InChIInChI=1S/C24H29N5O8S2/c1-3-37-24(33)28-9-8-17-18(14-28)38-22(19(17)21(31)27-23(32)25-2)26-20(30)15-4-6-16(7-5-15)39(34,35)29-10-12-36-13-11-29/h4-7H,3,8-14H2,1-2H3,(H,26,30)(H2,25,27,31,32)
InChIKeyRBXMGTFADCQIJF-UHFFFAOYSA-N
MW579.66 g/mol
LogP1.61
Rot. Bonds6

About ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5187343) has the molecular formula C24H29N5O8S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID5187343
Molecular FormulaC24H29N5O8S2
Molecular Weight579.66 g/mol
Exact Mass579.15
IUPAC Nameethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)NC(=O)NC)C1
InChIInChI=1S/C24H29N5O8S2/c1-3-37-24(33)28-9-8-17-18(14-28)38-22(19(17)21(31)27-23(32)25-2)26-20(30)15-4-6-16(7-5-15)39(34,35)29-10-12-36-13-11-29/h4-7H,3,8-14H2,1-2H3,(H,26,30)(H2,25,27,31,32)
InChIKeyRBXMGTFADCQIJF-UHFFFAOYSA-N
XLogP1.61
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5123499
ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951903
ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3633193
ethyl 6-acetyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4110744
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(carbamoylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5171357
ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5071238
ethyl 3-carbamoyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3513287
6-acetyl-N-(methylcarbamoyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4131281
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4674381
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951856
ethyl 2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]-3-(methoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4079092
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5187343) is ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)NC(=O)NC)C1.
What is the InChIKey of ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is RBXMGTFADCQIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O8S2/c1-3-37-24(33)28-9-8-17-18(14-28)38-22(19(17)21(31)27-23(32)25-2)26-20(30)15-4-6-16(7-5-15)39(34,35)29-10-12-36-13-11-29/h4-7H,3,8-14H2,1-2H3,(H,26,30)(H2,25,27,31,32).
What are the key properties of ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 579.66 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methylcarbamoylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5187343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).