tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate

C21H19Cl2N3O3S — CID 118654264

IUPACtert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1
InChIInChI=1S/C21H19Cl2N3O3S/c1-21(2,3)29-20(28)26-17(12-5-4-6-14(22)7-12)13-8-16(30-10-13)18(27)15-9-24-11-25-19(15)23/h4-11,17H,1-3H3,(H,26,28)
InChIKeyRXZLWZGIUFSVLF-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate (PubChem CID 118654264) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate
PubChem CID118654264
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1
InChIInChI=1S/C21H19Cl2N3O3S/c1-21(2,3)29-20(28)26-17(12-5-4-6-14(22)7-12)13-8-16(30-10-13)18(27)15-9-24-11-25-19(15)23/h4-11,17H,1-3H3,(H,26,28)
InChIKeyRXZLWZGIUFSVLF-UHFFFAOYSA-N
XLogP5.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;butane;tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate;tert-butyl N-[(3-chlorophenyl)-(5-formylthiophen-3-yl)methyl]carbamate;4-chloro-5-iodopyrimidine;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;[4-[(3-chlorophenyl)-(dimethylamino)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;methane
CID 159508497
[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid
CID 118647626
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
tert-butyl N-[1-(3-chlorophenyl)-2-[(4-methyl-3-pyridinyl)amino]-2-oxoethyl]carbamate
CID 166212553
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175360375
[(1R,2S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175154218
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate (CID 118654264) is tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2Cl)c1.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate?
The InChIKey is RXZLWZGIUFSVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-21(2,3)29-20(28)26-17(12-5-4-6-14(22)7-12)13-8-16(30-10-13)18(27)15-9-24-11-25-19(15)23/h4-11,17H,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate has a molecular weight of 464.37 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate is sourced from PubChem (CID 118654264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).