1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine

C18H18ClN3O2S — CID 3073491

IUPAC1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2c([N+](=O)[O-])sc3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-3-21(4-2)14-8-6-13(7-9-14)20-17-15-11-12(19)5-10-16(15)25-18(17)22(23)24/h5-11,20H,3-4H2,1-2H3
InChIKeyKVVFJDIBNWAMTP-UHFFFAOYSA-N
MW375.88 g/mol
LogP6.05
Rot. Bonds6

About 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine

1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 3073491) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID3073491
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Name1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2c([N+](=O)[O-])sc3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-3-21(4-2)14-8-6-13(7-9-14)20-17-15-11-12(19)5-10-16(15)25-18(17)22(23)24/h5-11,20H,3-4H2,1-2H3
InChIKeyKVVFJDIBNWAMTP-UHFFFAOYSA-N
XLogP6.05
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.88
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(4-fluorophenyl)-2-nitro-1-benzothiophen-3-amine
CID 3073492
5-chloro-2-nitro-N-(2-pyrrolidin-1-ylethyl)-1-benzothiophen-3-amine
CID 3073485
ethyl 2-[(6-chloro-2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 19800072
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2,4-dichloro-N-[4-(diethylamino)phenyl]benzenesulfonamide
CID 3830236
N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine
CID 5296564
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)phenyl]propanediamide
CID 108955203
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N-ethyl-4-N-(2-fluoroethyl)benzene-1,4-diamine
CID 140572053
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
2-(2,4-dichloroanilino)-N-[4-(diethylamino)phenyl]acetamide
CID 109010434

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine (CID 3073491) is 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2c([N+](=O)[O-])sc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is KVVFJDIBNWAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-3-21(4-2)14-8-6-13(7-9-14)20-17-15-11-12(19)5-10-16(15)25-18(17)22(23)24/h5-11,20H,3-4H2,1-2H3.
What are the key properties of 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 375.88 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-nitro-1-benzothiophen-3-yl)-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 3073491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).