tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate

C14H17NO3S — CID 46742696

IUPACtert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CSc2ccccc2C1=O
InChIInChI=1S/C14H17NO3S/c1-14(2,3)18-13(17)15-10-8-19-11-7-5-4-6-9(11)12(10)16/h4-7,10H,8H2,1-3H3,(H,15,17)
InChIKeyLSEJWLBGLGHXLN-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate

tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate (PubChem CID 46742696) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
PubChem CID46742696
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Nametert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CSc2ccccc2C1=O
InChIInChI=1S/C14H17NO3S/c1-14(2,3)18-13(17)15-10-8-19-11-7-5-4-6-9(11)12(10)16/h4-7,10H,8H2,1-3H3,(H,15,17)
InChIKeyLSEJWLBGLGHXLN-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 76575997
N-(4-oxo-2,3-dihydrothiochromen-3-yl)propanamide
CID 58965638
tert-butyl N-(4-oxo-5-propan-2-yl-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
CID 68661172
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 130003978
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 130950969
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 102469512
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate?
The IUPAC name of tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate (CID 46742696) is tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate is CC(C)(C)OC(=O)NC1CSc2ccccc2C1=O.
What is the InChIKey of tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate?
The InChIKey is LSEJWLBGLGHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2,3)18-13(17)15-10-8-19-11-7-5-4-6-9(11)12(10)16/h4-7,10H,8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate?
tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate has a molecular weight of 279.36 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate is sourced from PubChem (CID 46742696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).