tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C19H23N3O2S2 — CID 71007510

IUPACtert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(N)c(-c3nc4c(s3)C=CCC4)c2C1
InChIInChI=1S/C19H23N3O2S2/c1-19(2,3)24-18(23)22-9-8-13-11(10-22)15(16(20)25-13)17-21-12-6-4-5-7-14(12)26-17/h5,7H,4,6,8-10,20H2,1-3H3
InChIKeyXGOKPVMXUYYONN-UHFFFAOYSA-N
MW389.55 g/mol
LogP4.71
Rot. Bonds1

About tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 71007510) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID71007510
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Nametert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(N)c(-c3nc4c(s3)C=CCC4)c2C1
InChIInChI=1S/C19H23N3O2S2/c1-19(2,3)24-18(23)22-9-8-13-11(10-22)15(16(20)25-13)17-21-12-6-4-5-7-14(12)26-17/h5,7H,4,6,8-10,20H2,1-3H3
InChIKeyXGOKPVMXUYYONN-UHFFFAOYSA-N
XLogP4.71
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-acetamido-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-amino-3-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 159755619
tert-butyl 2-amino-3-(1,2-oxazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 58116888
tert-butyl 2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 84712457
tert-butyl 2-amino-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;2-(5-methyl-1,3-benzothiazol-2-yl)acetonitrile
CID 157367078
6-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxylic acid
CID 53302298
tert-butyl 2-(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylate
CID 171550434
5-O-tert-butyl 2-O-methyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 68644038
5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
CID 45489909
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 21466003
tert-butyl 4-amino-2-methylsulfanyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 162458057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 71007510) is tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(N)c(-c3nc4c(s3)C=CCC4)c2C1.
What is the InChIKey of tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is XGOKPVMXUYYONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-19(2,3)24-18(23)22-9-8-13-11(10-22)15(16(20)25-13)17-21-12-6-4-5-7-14(12)26-17/h5,7H,4,6,8-10,20H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 389.55 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4,5-dihydro-1,3-benzothiazol-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 71007510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).