N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide

C23H21N3O3S — CID 2817120

IUPACN-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ccccc2)CC1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C23H21N3O3S/c27-20(14-25-10-12-26(13-11-25)16-6-2-1-3-7-16)24-22-21-18(15-30-22)17-8-4-5-9-19(17)29-23(21)28/h1-9,15H,10-14H2,(H,24,27)
InChIKeySWUSTYUKWHBDOQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.77
Rot. Bonds4

About N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide

N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 2817120) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID2817120
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide
SMILESO=C(CN1CCN(c2ccccc2)CC1)Nc1scc2c1c(=O)oc1ccccc12
InChIInChI=1S/C23H21N3O3S/c27-20(14-25-10-12-26(13-11-25)16-6-2-1-3-7-16)24-22-21-18(15-30-22)17-8-4-5-9-19(17)29-23(21)28/h1-9,15H,10-14H2,(H,24,27)
InChIKeySWUSTYUKWHBDOQ-UHFFFAOYSA-N
XLogP3.77
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-4-{4H-thieno[3,2-C]chromene-2-carbonyl}piperazine
CID 7411867
2-(diethylamino)-N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)acetamide
CID 2817011
N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)-N'-phenylurea
CID 2817139
ethyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1010754
propan-2-yl 5-(diethylcarbamoyl)-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]thiophene-3-carboxylate
CID 4658600
Methyl 2-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4795772
N-[2-(4-methylpiperazin-1-yl)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 6623094
N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010254
N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010276
9-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16193738
N-(4-oxo-4H-thieno[3,4-c]chromen-3-yl)-2-piperidinoacetamide
CID 2817122
2-morpholin-4-yl-N-(4-oxothieno[3,4-c]chromen-3-yl)acetamide
CID 2817123

Frequently Asked Questions

What is the IUPAC name of N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide (CID 2817120) is N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide is O=C(CN1CCN(c2ccccc2)CC1)Nc1scc2c1c(=O)oc1ccccc12.
What is the InChIKey of N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is SWUSTYUKWHBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-20(14-25-10-12-26(13-11-25)16-6-2-1-3-7-16)24-22-21-18(15-30-22)17-8-4-5-9-19(17)29-23(21)28/h1-9,15H,10-14H2,(H,24,27).
What are the key properties of N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide?
N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxothieno[3,4-c]chromen-3-yl)-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2817120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).