acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide

C30H30N4O2S — CID 143446004

IUPACacetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide
SMILESC#C.C=CC(C)C(=O)NNC(=O)c1ccccc1.CC1=C(C)Sc2ccccc2C(c2ccccn2)=N1
InChIInChI=1S/C16H14N2S.C12H14N2O2.C2H2/c1-11-12(2)19-15-9-4-3-7-13(15)16(18-11)14-8-5-6-10-17-14;1-3-9(2)11(15)13-14-12(16)10-7-5-4-6-8-10;1-2/h3-10H,1-2H3;3-9H,1H2,2H3,(H,13,15)(H,14,16);1-2H
InChIKeyYRCBELVBUDIKIA-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.80
Rot. Bonds4

About acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide

acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide (PubChem CID 143446004) has the molecular formula C30H30N4O2S and a molecular weight of 510.66 g/mol. Its IUPAC name is acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide.

Molecular Properties

Compound Nameacetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide
PubChem CID143446004
Molecular FormulaC30H30N4O2S
Molecular Weight510.66 g/mol
Exact Mass510.21
IUPAC Nameacetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide
SMILESC#C.C=CC(C)C(=O)NNC(=O)c1ccccc1.CC1=C(C)Sc2ccccc2C(c2ccccn2)=N1
InChIInChI=1S/C16H14N2S.C12H14N2O2.C2H2/c1-11-12(2)19-15-9-4-3-7-13(15)16(18-11)14-8-5-6-10-17-14;1-3-9(2)11(15)13-14-12(16)10-7-5-4-6-8-10;1-2/h3-10H,1-2H3;3-9H,1H2,2H3,(H,13,15)(H,14,16);1-2H
InChIKeyYRCBELVBUDIKIA-UHFFFAOYSA-N
XLogP5.80
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide?
The IUPAC name of acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide (CID 143446004) is acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide.
What is the SMILES notation for acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide?
The canonical SMILES for acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide is C#C.C=CC(C)C(=O)NNC(=O)c1ccccc1.CC1=C(C)Sc2ccccc2C(c2ccccn2)=N1.
What is the InChIKey of acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide?
The InChIKey is YRCBELVBUDIKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S.C12H14N2O2.C2H2/c1-11-12(2)19-15-9-4-3-7-13(15)16(18-11)14-8-5-6-10-17-14;1-3-9(2)11(15)13-14-12(16)10-7-5-4-6-8-10;1-2/h3-10H,1-2H3;3-9H,1H2,2H3,(H,13,15)(H,14,16);1-2H.
What are the key properties of acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide?
acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide has a molecular weight of 510.66 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,3-dimethyl-5-pyridin-2-yl-1,4-benzothiazepine;N'-(2-methylbut-3-enoyl)benzohydrazide is sourced from PubChem (CID 143446004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).