[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C16H15Cl2N3O4S2 — CID 46932807

IUPAC[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1)N1CCC(CO)CC1
InChIInChI=1S/C16H15Cl2N3O4S2/c17-10-6-19-7-11(18)14(10)27-16-12(21(24)25)5-13(26-16)15(23)20-3-1-9(8-22)2-4-20/h5-7,9,22H,1-4,8H2
InChIKeyUGRADFOBTYUXSD-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.35
Rot. Bonds5

About [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 46932807) has the molecular formula C16H15Cl2N3O4S2 and a molecular weight of 448.35 g/mol. Its IUPAC name is [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID46932807
Molecular FormulaC16H15Cl2N3O4S2
Molecular Weight448.35 g/mol
Exact Mass446.99
IUPAC Name[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1)N1CCC(CO)CC1
InChIInChI=1S/C16H15Cl2N3O4S2/c17-10-6-19-7-11(18)14(10)27-16-12(21(24)25)5-13(26-16)15(23)20-3-1-9(8-22)2-4-20/h5-7,9,22H,1-4,8H2
InChIKeyUGRADFOBTYUXSD-UHFFFAOYSA-N
XLogP4.35
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
CID 67495161
(5-chloro-4-nitrothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 84575602
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 46932520
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-imino-3-methyl-1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-4-nitrothiophene-2-carboxamide
CID 171356447
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 62370606
(4-chlorothieno[2,3-c]pyridin-2-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 154788788
(4-chloro-3-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225158
[4-(hydroxymethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 60958313
(7-chlorothieno[3,2-b]pyridin-2-yl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 69369255
(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62153182
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 46932807) is [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1)N1CCC(CO)CC1.
What is the InChIKey of [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is UGRADFOBTYUXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O4S2/c17-10-6-19-7-11(18)14(10)27-16-12(21(24)25)5-13(26-16)15(23)20-3-1-9(8-22)2-4-20/h5-7,9,22H,1-4,8H2.
What are the key properties of [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 448.35 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46932807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).