N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

C25H29N5O4S2 — CID 51622520

IUPACN-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1
InChIInChI=1S/C25H29N5O4S2/c1-25(2,3)15-4-6-17-19(14-26)23(36-21(17)12-15)28-24(35)27-22(31)18-13-16(30(32)33)5-7-20(18)29-8-10-34-11-9-29/h5,7,13,15H,4,6,8-12H2,1-3H3,(H2,27,28,31,35)/t15-/m0/s1
InChIKeyRUIYYEYXVRWIEN-HNNXBMFYSA-N
MW527.67 g/mol
LogP4.64
Rot. Bonds4

About N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 51622520) has the molecular formula C25H29N5O4S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID51622520
Molecular FormulaC25H29N5O4S2
Molecular Weight527.67 g/mol
Exact Mass527.17
IUPAC NameN-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1
InChIInChI=1S/C25H29N5O4S2/c1-25(2,3)15-4-6-17-19(14-26)23(36-21(17)12-15)28-24(35)27-22(31)18-13-16(30(32)33)5-7-20(18)29-8-10-34-11-9-29/h5,7,13,15H,4,6,8-12H2,1-3H3,(H2,27,28,31,35)/t15-/m0/s1
InChIKeyRUIYYEYXVRWIEN-HNNXBMFYSA-N
XLogP4.64
TPSA120.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide with MolForge

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Related Compounds

N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317325
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571029
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 51571030
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40860791
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloro-5-nitrobenzamide
CID 5211019
4-tert-butyl-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26019165
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-chlorobenzamide
CID 22779594
N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17115854
3-bromo-N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 26020265
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2984376
methyl 4-cyano-3-methyl-5-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 3993179

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 51622520) is N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2C#N)C1.
What is the InChIKey of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is RUIYYEYXVRWIEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29N5O4S2/c1-25(2,3)15-4-6-17-19(14-26)23(36-21(17)12-15)28-24(35)27-22(31)18-13-16(30(32)33)5-7-20(18)29-8-10-34-11-9-29/h5,7,13,15H,4,6,8-12H2,1-3H3,(H2,27,28,31,35)/t15-/m0/s1.
What are the key properties of N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 527.67 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 51622520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).