tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H31FN4O3S2 — CID 126577292

IUPACtert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccnc(F)c3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C27H31FN4O3S2/c1-27(2,3)35-25(33)22-17-6-4-5-7-19(17)37-24(22)32-26(34)31-13-18-16-9-10-29-14-20(16)36-23(18)15-8-11-30-21(28)12-15/h8,11-12,29H,4-7,9-10,13-14H2,1-3H3,(H2,31,32,34)
InChIKeyYUSHIRIVCDQTHQ-UHFFFAOYSA-N
MW542.70 g/mol
LogP5.81
Rot. Bonds5

About tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126577292) has the molecular formula C27H31FN4O3S2 and a molecular weight of 542.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126577292
Molecular FormulaC27H31FN4O3S2
Molecular Weight542.70 g/mol
Exact Mass542.18
IUPAC Nametert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccnc(F)c3)sc3c2CCNC3)sc2c1CCCC2
InChIInChI=1S/C27H31FN4O3S2/c1-27(2,3)35-25(33)22-17-6-4-5-7-19(17)37-24(22)32-26(34)31-13-18-16-9-10-29-14-20(16)36-23(18)15-8-11-30-21(28)12-15/h8,11-12,29H,4-7,9-10,13-14H2,1-3H3,(H2,31,32,34)
InChIKeyYUSHIRIVCDQTHQ-UHFFFAOYSA-N
XLogP5.81
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126577292) is tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3ccnc(F)c3)sc3c2CCNC3)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YUSHIRIVCDQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S2/c1-27(2,3)35-25(33)22-17-6-4-5-7-19(17)37-24(22)32-26(34)31-13-18-16-9-10-29-14-20(16)36-23(18)15-8-11-30-21(28)12-15/h8,11-12,29H,4-7,9-10,13-14H2,1-3H3,(H2,31,32,34).
What are the key properties of tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 542.70 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2-fluoro-4-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126577292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).