ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate

C28H36N4O7S2 — CID 23822791

IUPACethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(C)C4)cc2)CC1
InChIInChI=1S/C28H36N4O7S2/c1-3-39-28(35)20-8-12-32(13-9-20)41(36,37)21-6-4-19(5-7-21)25(33)29-26-24(27(34)31-14-16-38-17-15-31)22-10-11-30(2)18-23(22)40-26/h4-7,20H,3,8-18H2,1-2H3,(H,29,33)
InChIKeyKFBFCUCYKMRYSH-UHFFFAOYSA-N
MW604.75 g/mol
LogP2.42
Rot. Bonds7

About ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 23822791) has the molecular formula C28H36N4O7S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID23822791
Molecular FormulaC28H36N4O7S2
Molecular Weight604.75 g/mol
Exact Mass604.20
IUPAC Nameethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(C)C4)cc2)CC1
InChIInChI=1S/C28H36N4O7S2/c1-3-39-28(35)20-8-12-32(13-9-20)41(36,37)21-6-4-19(5-7-21)25(33)29-26-24(27(34)31-14-16-38-17-15-31)22-10-11-30(2)18-23(22)40-26/h4-7,20H,3,8-18H2,1-2H3,(H,29,33)
InChIKeyKFBFCUCYKMRYSH-UHFFFAOYSA-N
XLogP2.42
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[6-ethyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 23851976
ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 43951413
ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3633193
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23770571
ethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23764831
ethyl 4-[4-[(3-carbamoyl-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 16806265
ethyl 4-[4-[[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43951726
ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 43951370
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-morpholin-4-ylsulfonylbenzoyl)amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4126623
4-morpholin-4-ylsulfonyl-N-[3-(piperidine-1-carbonyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23762100
ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 23822791) is ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(C)C4)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is KFBFCUCYKMRYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7S2/c1-3-39-28(35)20-8-12-32(13-9-20)41(36,37)21-6-4-19(5-7-21)25(33)29-26-24(27(34)31-14-16-38-17-15-31)22-10-11-30(2)18-23(22)40-26/h4-7,20H,3,8-18H2,1-2H3,(H,29,33).
What are the key properties of ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 604.75 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[6-methyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 23822791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).