N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide

C18H18FN3O3S — CID 42122207

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N[C@@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C18H18FN3O3S/c19-12-5-6-17-13(11-12)14(8-10-26-17)21-18(23)7-9-20-15-3-1-2-4-16(15)22(24)25/h1-6,11,14,20H,7-10H2,(H,21,23)/t14-/m1/s1
InChIKeyBGQABVPWRYIHFJ-CQSZACIVSA-N
MW375.43 g/mol
LogP3.89
Rot. Bonds6

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide (PubChem CID 42122207) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
PubChem CID42122207
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N[C@@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C18H18FN3O3S/c19-12-5-6-17-13(11-12)14(8-10-26-17)21-18(23)7-9-20-15-3-1-2-4-16(15)22(24)25/h1-6,11,14,20H,7-10H2,(H,21,23)/t14-/m1/s1
InChIKeyBGQABVPWRYIHFJ-CQSZACIVSA-N
XLogP3.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-nitrophenoxy)acetamide
CID 51247327
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 55433318
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
6-chloro-N-(2-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232229

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide (CID 42122207) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])N[C@@H]1CCSc2ccc(F)cc21.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide?
The InChIKey is BGQABVPWRYIHFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c19-12-5-6-17-13(11-12)14(8-10-26-17)21-18(23)7-9-20-15-3-1-2-4-16(15)22(24)25/h1-6,11,14,20H,7-10H2,(H,21,23)/t14-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide has a molecular weight of 375.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 42122207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).