ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate

C26H30N6O7S3 — CID 139897284

IUPACethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC)c1ccc2sc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(C(=O)OCC)C3)cc2c1
InChIInChI=1S/C26H30N6O7S3/c1-4-39-25(34)18-13-31(9-10-32(18)24(33)23-28-17-7-8-30(2)14-20(17)41-23)42(36,37)21-12-16-11-15(5-6-19(16)40-21)22(27)29-26(35)38-3/h5-6,11-12,18H,4,7-10,13-14H2,1-3H3,(H2,27,29,35)
InChIKeyJNGSTXRKYXSDBZ-UHFFFAOYSA-N
MW634.76 g/mol
LogP2.11
Rot. Bonds6

About ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate

ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate (PubChem CID 139897284) has the molecular formula C26H30N6O7S3 and a molecular weight of 634.76 g/mol. Its IUPAC name is ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate
PubChem CID139897284
Molecular FormulaC26H30N6O7S3
Molecular Weight634.76 g/mol
Exact Mass634.13
IUPAC Nameethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC)c1ccc2sc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(C(=O)OCC)C3)cc2c1
InChIInChI=1S/C26H30N6O7S3/c1-4-39-25(34)18-13-31(9-10-32(18)24(33)23-28-17-7-8-30(2)14-20(17)41-23)42(36,37)21-12-16-11-15(5-6-19(16)40-21)22(27)29-26(35)38-3/h5-6,11-12,18H,4,7-10,13-14H2,1-3H3,(H2,27,29,35)
InChIKeyJNGSTXRKYXSDBZ-UHFFFAOYSA-N
XLogP2.11
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate (CID 139897284) is ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate is [H]/N=C(\NC(=O)OC)c1ccc2sc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(C(=O)OCC)C3)cc2c1.
What is the InChIKey of ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?
The InChIKey is JNGSTXRKYXSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7S3/c1-4-39-25(34)18-13-31(9-10-32(18)24(33)23-28-17-7-8-30(2)14-20(17)41-23)42(36,37)21-12-16-11-15(5-6-19(16)40-21)22(27)29-26(35)38-3/h5-6,11-12,18H,4,7-10,13-14H2,1-3H3,(H2,27,29,35).
What are the key properties of ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate?
ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate has a molecular weight of 634.76 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(N-methoxycarbonylcarbamimidoyl)-1-benzothiophen-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylate is sourced from PubChem (CID 139897284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).