ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate

C18H22N4O6S2 — CID 54737185

IUPACethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)CC1
InChIInChI=1S/C18H22N4O6S2/c1-2-28-18(27)22-5-3-9(4-6-22)20-12(25)8-29-17-13(16(19)26)14-15(30-17)10(23)7-11(24)21-14/h7,9H,2-6,8H2,1H3,(H2,19,26)(H,20,25)(H2,21,23,24)
InChIKeyCHBIJPDDGQFART-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.22
Rot. Bonds6

About ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 54737185) has the molecular formula C18H22N4O6S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID54737185
Molecular FormulaC18H22N4O6S2
Molecular Weight454.53 g/mol
Exact Mass454.10
IUPAC Nameethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)CC1
InChIInChI=1S/C18H22N4O6S2/c1-2-28-18(27)22-5-3-9(4-6-22)20-12(25)8-29-17-13(16(19)26)14-15(30-17)10(23)7-11(24)21-14/h7,9H,2-6,8H2,1H3,(H2,19,26)(H,20,25)(H2,21,23,24)
InChIKeyCHBIJPDDGQFART-UHFFFAOYSA-N
XLogP1.22
TPSA154.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate (CID 54737185) is ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C(N)=O)CC1.
What is the InChIKey of ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is CHBIJPDDGQFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S2/c1-2-28-18(27)22-5-3-9(4-6-22)20-12(25)8-29-17-13(16(19)26)14-15(30-17)10(23)7-11(24)21-14/h7,9H,2-6,8H2,1H3,(H2,19,26)(H,20,25)(H2,21,23,24).
What are the key properties of ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-carbamoyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 54737185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).