N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide

C21H20N2OS — CID 39547510

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C21H20N2OS/c24-21(22-19-11-14-25-20-6-2-1-5-18(19)20)15-16-7-9-17(10-8-16)23-12-3-4-13-23/h1-10,12-13,19H,11,14-15H2,(H,22,24)/t19-/m1/s1
InChIKeyDUQGQRIRIULQDW-LJQANCHMSA-N
MW348.47 g/mol
LogP4.37
Rot. Bonds4

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 39547510) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID39547510
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESO=C(Cc1ccc(-n2cccc2)cc1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C21H20N2OS/c24-21(22-19-11-14-25-20-6-2-1-5-18(19)20)15-16-7-9-17(10-8-16)23-12-3-4-13-23/h1-10,12-13,19H,11,14-15H2,(H,22,24)/t19-/m1/s1
InChIKeyDUQGQRIRIULQDW-LJQANCHMSA-N
XLogP4.37
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7678552
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 94180682
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetamide
CID 18209218
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166
2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 4785473
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 18193181
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 86944312
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 39017810
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
CID 55386101

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide (CID 39547510) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide is O=C(Cc1ccc(-n2cccc2)cc1)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is DUQGQRIRIULQDW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N2OS/c24-21(22-19-11-14-25-20-6-2-1-5-18(19)20)15-16-7-9-17(10-8-16)23-12-3-4-13-23/h1-10,12-13,19H,11,14-15H2,(H,22,24)/t19-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 348.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 39547510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).