tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate

C16H20N2O2S — CID 130003522

IUPACtert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CSc2[nH]c3ccccc3c2C1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)20-15(19)17-10-8-12-11-6-4-5-7-13(11)18-14(12)21-9-10/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)
InChIKeyVGOGRKSZSWWILW-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate

tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate (PubChem CID 130003522) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate
PubChem CID130003522
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nametert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CSc2[nH]c3ccccc3c2C1
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)20-15(19)17-10-8-12-11-6-4-5-7-13(11)18-14(12)21-9-10/h4-7,10,18H,8-9H2,1-3H3,(H,17,19)
InChIKeyVGOGRKSZSWWILW-UHFFFAOYSA-N
XLogP3.71
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate
CID 84581597
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CID 11488344
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate (CID 130003522) is tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate is CC(C)(C)OC(=O)NC1CSc2[nH]c3ccccc3c2C1.
What is the InChIKey of tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate?
The InChIKey is VGOGRKSZSWWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)20-15(19)17-10-8-12-11-6-4-5-7-13(11)18-14(12)21-9-10/h4-7,10,18H,8-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate?
tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate has a molecular weight of 304.42 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-3-yl)carbamate is sourced from PubChem (CID 130003522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).