5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide

C27H26ClN5O2S2 — CID 10175018

IUPAC5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide
SMILESO=C(NC1CCSC1=O)c1cnc(NNC(=S)N[C@@H]2c3ccccc3CC[C@@H]2c2ccccc2)c(Cl)c1
InChIInChI=1S/C27H26ClN5O2S2/c28-21-14-18(25(34)30-22-12-13-37-26(22)35)15-29-24(21)32-33-27(36)31-23-19-9-5-4-8-17(19)10-11-20(23)16-6-2-1-3-7-16/h1-9,14-15,20,22-23H,10-13H2,(H,29,32)(H,30,34)(H2,31,33,36)/t20-,22?,23-/m1/s1
InChIKeyVPMOQLVDSPEFLB-WPLVIQRKSA-N
MW552.13 g/mol
LogP4.76
Rot. Bonds6

About 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide

5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide (PubChem CID 10175018) has the molecular formula C27H26ClN5O2S2 and a molecular weight of 552.13 g/mol. Its IUPAC name is 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide
PubChem CID10175018
Molecular FormulaC27H26ClN5O2S2
Molecular Weight552.13 g/mol
Exact Mass551.12
IUPAC Name5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide
SMILESO=C(NC1CCSC1=O)c1cnc(NNC(=S)N[C@@H]2c3ccccc3CC[C@@H]2c2ccccc2)c(Cl)c1
InChIInChI=1S/C27H26ClN5O2S2/c28-21-14-18(25(34)30-22-12-13-37-26(22)35)15-29-24(21)32-33-27(36)31-23-19-9-5-4-8-17(19)10-11-20(23)16-6-2-1-3-7-16/h1-9,14-15,20,22-23H,10-13H2,(H,29,32)(H,30,34)(H2,31,33,36)/t20-,22?,23-/m1/s1
InChIKeyVPMOQLVDSPEFLB-WPLVIQRKSA-N
XLogP4.76
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.13
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide (CID 10175018) is 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide is O=C(NC1CCSC1=O)c1cnc(NNC(=S)N[C@@H]2c3ccccc3CC[C@@H]2c2ccccc2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide?
The InChIKey is VPMOQLVDSPEFLB-WPLVIQRKSA-N. The full InChI is InChI=1S/C27H26ClN5O2S2/c28-21-14-18(25(34)30-22-12-13-37-26(22)35)15-29-24(21)32-33-27(36)31-23-19-9-5-4-8-17(19)10-11-20(23)16-6-2-1-3-7-16/h1-9,14-15,20,22-23H,10-13H2,(H,29,32)(H,30,34)(H2,31,33,36)/t20-,22?,23-/m1/s1.
What are the key properties of 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide?
5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide has a molecular weight of 552.13 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-oxothiolan-3-yl)-6-[2-[[(1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioyl]hydrazinyl]pyridine-3-carboxamide is sourced from PubChem (CID 10175018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).