tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate

C20H26BrN3O3S2 — CID 126577157

IUPACtert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)NCc2c(Br)sc3c2CCNC3)c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H26BrN3O3S2/c1-10-11(2)28-17(15(10)18(25)27-20(3,4)5)24-19(26)23-8-13-12-6-7-22-9-14(12)29-16(13)21/h22H,6-9H2,1-5H3,(H2,23,24,26)
InChIKeyOXZCTDQGAGLKKO-UHFFFAOYSA-N
MW500.48 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate

tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 126577157) has the molecular formula C20H26BrN3O3S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID126577157
Molecular FormulaC20H26BrN3O3S2
Molecular Weight500.48 g/mol
Exact Mass499.06
IUPAC Nametert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)NCc2c(Br)sc3c2CCNC3)c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H26BrN3O3S2/c1-10-11(2)28-17(15(10)18(25)27-20(3,4)5)24-19(26)23-8-13-12-6-7-22-9-14(12)29-16(13)21/h22H,6-9H2,1-5H3,(H2,23,24,26)
InChIKeyOXZCTDQGAGLKKO-UHFFFAOYSA-N
XLogP5.11
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577231
ethyl 4,5-dimethyl-2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]thiophene-3-carboxylate
CID 118462327
propan-2-yl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577158
tert-butyl 2-[(2-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577294
tert-butyl 2-[(2-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 126577308
tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 126577235
tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462337
tert-butyl 2'-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 126577293
tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 138564945
tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462203
tert-butyl 2-bromo-3-[[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoylamino]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462166
tert-butyl 2-[[2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 126577157) is tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)NCc2c(Br)sc3c2CCNC3)c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is OXZCTDQGAGLKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3S2/c1-10-11(2)28-17(15(10)18(25)27-20(3,4)5)24-19(26)23-8-13-12-6-7-22-9-14(12)29-16(13)21/h22H,6-9H2,1-5H3,(H2,23,24,26).
What are the key properties of tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate?
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 500.48 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 126577157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).