tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate

C16H21NO4S — CID 170832259

IUPACtert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc2ccccc2s1
InChIInChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-9-11(18)14(19)13-8-10-6-4-5-7-12(10)22-13/h4-8,11,14,18-19H,9H2,1-3H3,(H,17,20)
InChIKeyMBUHEMKHVRMZAL-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate

tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832259) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832259
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nametert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc2ccccc2s1
InChIInChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-9-11(18)14(19)13-8-10-6-4-5-7-12(10)22-13/h4-8,11,14,18-19H,9H2,1-3H3,(H,17,20)
InChIKeyMBUHEMKHVRMZAL-UHFFFAOYSA-N
XLogP2.82
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
CID 170832840
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71854220
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]carbamate
CID 170831645
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[2-[1-(1-benzothiophen-2-yl)ethylamino]cyclopropyl]carbamate
CID 107238045
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate (CID 170832259) is tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is MBUHEMKHVRMZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-16(2,3)21-15(20)17-9-11(18)14(19)13-8-10-6-4-5-7-12(10)22-13/h4-8,11,14,18-19H,9H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 323.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).