[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid

C17H13Cl2N3O3S — CID 118647626

IUPAC[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid
SMILESO=C(O)N[C@H](c1cccc(Cl)c1)c1csc([C@@H](O)c2cncnc2Cl)c1
InChIInChI=1S/C17H13Cl2N3O3S/c18-11-3-1-2-9(4-11)14(22-17(24)25)10-5-13(26-7-10)15(23)12-6-20-8-21-16(12)19/h1-8,14-15,22-23H,(H,24,25)/t14-,15+/m1/s1
InChIKeyXUNRWZUERIVAPE-CABCVRRESA-N
MW410.28 g/mol
LogP4.28
Rot. Bonds5

About [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid

[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid (PubChem CID 118647626) has the molecular formula C17H13Cl2N3O3S and a molecular weight of 410.28 g/mol. Its IUPAC name is [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid
PubChem CID118647626
Molecular FormulaC17H13Cl2N3O3S
Molecular Weight410.28 g/mol
Exact Mass409.01
IUPAC Name[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid
SMILESO=C(O)N[C@H](c1cccc(Cl)c1)c1csc([C@@H](O)c2cncnc2Cl)c1
InChIInChI=1S/C17H13Cl2N3O3S/c18-11-3-1-2-9(4-11)14(22-17(24)25)10-5-13(26-7-10)15(23)12-6-20-8-21-16(12)19/h1-8,14-15,22-23H,(H,24,25)/t14-,15+/m1/s1
InChIKeyXUNRWZUERIVAPE-CABCVRRESA-N
XLogP4.28
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(3-chlorophenyl)-[5-(4-chloropyrimidine-5-carbonyl)thiophen-3-yl]methyl]carbamate
CID 118654264
1-(3-chlorophenyl)-1-[5-[(R)-(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]ethanol
CID 166791529
(4-chlorothiophen-2-yl)-pyridin-3-ylmethanol
CID 79428213
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
7-chloro-1-[5-[(4-chloropyrimidin-5-yl)-hydroxymethyl]-2-methylthiophen-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118628992
4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane
CID 167543422
[1-(3-chlorophenyl)-3-hydroxypropyl]carbamic acid
CID 71254796
1-(3-chlorophenyl)prop-2-enylcarbamic acid
CID 89405869
(3S)-N-[(S)-(3-chlorophenyl)-phenylmethyl]pyrrolidine-3-carboxamide
CID 129415304
(3-chlorophenyl)-(4-methoxythiophen-2-yl)methanol
CID 114982389
[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol
CID 150720121
(3-chlorophenyl)-(2-methyl-3-pyridinyl)methanol
CID 105081367

Frequently Asked Questions

What is the IUPAC name of [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid?
The IUPAC name of [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid (CID 118647626) is [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid.
What is the SMILES notation for [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid?
The canonical SMILES for [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid is O=C(O)N[C@H](c1cccc(Cl)c1)c1csc([C@@H](O)c2cncnc2Cl)c1.
What is the InChIKey of [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid?
The InChIKey is XUNRWZUERIVAPE-CABCVRRESA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S/c18-11-3-1-2-9(4-11)14(22-17(24)25)10-5-13(26-7-10)15(23)12-6-20-8-21-16(12)19/h1-8,14-15,22-23H,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid?
[(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid has a molecular weight of 410.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(3-chlorophenyl)-[5-[(S)-(4-chloropyrimidin-5-yl)-hydroxymethyl]thiophen-3-yl]methyl]carbamic acid is sourced from PubChem (CID 118647626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).