tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate

C18H20Cl2N2O3S — CID 170643801

IUPACtert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1c1sc2c(=O)cc(Cl)[nH]c2c1Cl
InChIInChI=1S/C18H20Cl2N2O3S/c1-18(2,3)25-17(24)21-10-7-5-4-6-9(10)15-13(20)14-16(26-15)11(23)8-12(19)22-14/h4-5,8-10H,6-7H2,1-3H3,(H,21,24)(H,22,23)/t9-,10-/m0/s1
InChIKeyBOAARSFBXKHDSJ-UWVGGRQHSA-N
MW415.34 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate (PubChem CID 170643801) has the molecular formula C18H20Cl2N2O3S and a molecular weight of 415.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate
PubChem CID170643801
Molecular FormulaC18H20Cl2N2O3S
Molecular Weight415.34 g/mol
Exact Mass414.06
IUPAC Nametert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1c1sc2c(=O)cc(Cl)[nH]c2c1Cl
InChIInChI=1S/C18H20Cl2N2O3S/c1-18(2,3)25-17(24)21-10-7-5-4-6-9(10)15-13(20)14-16(26-15)11(23)8-12(19)22-14/h4-5,8-10H,6-7H2,1-3H3,(H,21,24)(H,22,23)/t9-,10-/m0/s1
InChIKeyBOAARSFBXKHDSJ-UWVGGRQHSA-N
XLogP5.22
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.34
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170644371
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(3aR,4S,7aS)-3-acetyl-2-oxo-3a,4,5,7a-tetrahydro-1,3-benzoxazol-4-yl]carbamate
CID 25222820
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
[(4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamic acid
CID 69017536
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate (CID 170643801) is tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1c1sc2c(=O)cc(Cl)[nH]c2c1Cl.
What is the InChIKey of tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is BOAARSFBXKHDSJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3S/c1-18(2,3)25-17(24)21-10-7-5-4-6-9(10)15-13(20)14-16(26-15)11(23)8-12(19)22-14/h4-5,8-10H,6-7H2,1-3H3,(H,21,24)(H,22,23)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 415.34 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,6S)-6-(3,5-dichloro-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 170643801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).