N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C21H23N5O4S2 — CID 41262484

IUPACN-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O4S2/c27-18(23-10-9-22-13-5-7-14(8-6-13)26(29)30)12-31-11-17-24-20(28)19-15-3-1-2-4-16(15)32-21(19)25-17/h5-8,22H,1-4,9-12H2,(H,23,27)(H,24,25,28)
InChIKeyXNNGFJCVAMFAGE-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.23
Rot. Bonds9

About N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 41262484) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
PubChem CID41262484
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC NameN-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O4S2/c27-18(23-10-9-22-13-5-7-14(8-6-13)26(29)30)12-31-11-17-24-20(28)19-15-3-1-2-4-16(15)32-21(19)25-17/h5-8,22H,1-4,9-12H2,(H,23,27)(H,24,25,28)
InChIKeyXNNGFJCVAMFAGE-UHFFFAOYSA-N
XLogP3.23
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 41262484) is N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
The InChIKey is XNNGFJCVAMFAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c27-18(23-10-9-22-13-5-7-14(8-6-13)26(29)30)12-31-11-17-24-20(28)19-15-3-1-2-4-16(15)32-21(19)25-17/h5-8,22H,1-4,9-12H2,(H,23,27)(H,24,25,28).
What are the key properties of N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?
N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 473.58 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitroanilino)ethyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 41262484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).