N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C18H19N3O3S2 — CID 143365522

IUPACN-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC1Cc2c(NC(=O)C(C)NC(=O)c3cccs3)cccc2NC(=S)O1
InChIInChI=1S/C18H19N3O3S2/c1-10-9-12-13(5-3-6-14(12)21-18(25)24-10)20-16(22)11(2)19-17(23)15-7-4-8-26-15/h3-8,10-11H,9H2,1-2H3,(H,19,23)(H,20,22)(H,21,25)
InChIKeyASRUZJNXDYBNPG-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.16
Rot. Bonds4

About N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 143365522) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID143365522
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC NameN-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC1Cc2c(NC(=O)C(C)NC(=O)c3cccs3)cccc2NC(=S)O1
InChIInChI=1S/C18H19N3O3S2/c1-10-9-12-13(5-3-6-14(12)21-18(25)24-10)20-16(22)11(2)19-17(23)15-7-4-8-26-15/h3-8,10-11H,9H2,1-2H3,(H,19,23)(H,20,22)(H,21,25)
InChIKeyASRUZJNXDYBNPG-UHFFFAOYSA-N
XLogP3.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 143365522) is N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC1Cc2c(NC(=O)C(C)NC(=O)c3cccs3)cccc2NC(=S)O1.
What is the InChIKey of N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is ASRUZJNXDYBNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-10-9-12-13(5-3-6-14(12)21-18(25)24-10)20-16(22)11(2)19-17(23)15-7-4-8-26-15/h3-8,10-11H,9H2,1-2H3,(H,19,23)(H,20,22)(H,21,25).
What are the key properties of N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methyl-2-sulfanylidene-4,5-dihydro-1H-3,1-benzoxazepin-6-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143365522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).