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

C33H39N5O7S2 — CID 43951726

IUPACethyl 4-[4-[[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(Cc3ccccc3)C4)cc2)CC1
InChIInChI=1S/C33H39N5O7S2/c1-2-45-33(41)37-14-16-38(17-15-37)47(42,43)26-10-8-25(9-11-26)30(39)34-31-29(32(40)36-18-20-44-21-19-36)27-12-13-35(23-28(27)46-31)22-24-6-4-3-5-7-24/h3-11H,2,12-23H2,1H3,(H,34,39)
InChIKeyUNKOSYLNMNOORB-UHFFFAOYSA-N
MW681.84 g/mol
LogP3.49
Rot. Bonds8

About 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

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 (PubChem CID 43951726) has the molecular formula C33H39N5O7S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[4-[[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID43951726
Molecular FormulaC33H39N5O7S2
Molecular Weight681.84 g/mol
Exact Mass681.23
IUPAC Nameethyl 4-[4-[[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(Cc3ccccc3)C4)cc2)CC1
InChIInChI=1S/C33H39N5O7S2/c1-2-45-33(41)37-14-16-38(17-15-37)47(42,43)26-10-8-25(9-11-26)30(39)34-31-29(32(40)36-18-20-44-21-19-36)27-12-13-35(23-28(27)46-31)22-24-6-4-3-5-7-24/h3-11H,2,12-23H2,1H3,(H,34,39)
InChIKeyUNKOSYLNMNOORB-UHFFFAOYSA-N
XLogP3.49
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.84
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3633193
N-[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 23992475
4-(azepan-1-ylsulfonyl)-N-[6-benzyl-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 43951716
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5177823
6-benzyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-N,N-dipropyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951680
6-benzyl-N-(dimethylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5198823
6-benzyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4558587
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
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[3-(morpholine-4-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
CID 23991412
ethyl 4-[4-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 44976448
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
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 4-[4-[[6-benzyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(Cc3ccccc3)C4)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is UNKOSYLNMNOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O7S2/c1-2-45-33(41)37-14-16-38(17-15-37)47(42,43)26-10-8-25(9-11-26)30(39)34-31-29(32(40)36-18-20-44-21-19-36)27-12-13-35(23-28(27)46-31)22-24-6-4-3-5-7-24/h3-11H,2,12-23H2,1H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 681.84 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43951726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).