(2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

C20H25N5O7S — CID 54502991

IUPAC(2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESC#CCOc1ccccc1OC(=O)N(C)SN(C)C(=O)ON=C(C(=O)N(C)C)C(C)=NOC
InChIInChI=1S/C20H25N5O7S/c1-8-13-30-15-11-9-10-12-16(15)31-19(27)24(5)33-25(6)20(28)32-22-17(14(2)21-29-7)18(26)23(3)4/h1,9-12H,13H2,2-7H3
InChIKeyYDTCQOWKYGJRND-UHFFFAOYSA-N
MW479.52 g/mol
LogP2.23
Rot. Bonds9

About (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

(2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate (PubChem CID 54502991) has the molecular formula C20H25N5O7S and a molecular weight of 479.52 g/mol. Its IUPAC name is (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name(2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
PubChem CID54502991
Molecular FormulaC20H25N5O7S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name(2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
SMILESC#CCOc1ccccc1OC(=O)N(C)SN(C)C(=O)ON=C(C(=O)N(C)C)C(C)=NOC
InChIInChI=1S/C20H25N5O7S/c1-8-13-30-15-11-9-10-12-16(15)31-19(27)24(5)33-25(6)20(28)32-22-17(14(2)21-29-7)18(26)23(3)4/h1,9-12H,13H2,2-7H3
InChIKeyYDTCQOWKYGJRND-UHFFFAOYSA-N
XLogP2.23
TPSA122.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 54183278
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CID 11089987
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CID 130693648
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(2E)-2-methoxyimino-N-methyl-2-[2-[(4-prop-2-ynoxyphenoxy)methyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The IUPAC name of (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate (CID 54502991) is (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate.
What is the SMILES notation for (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The canonical SMILES for (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate is C#CCOc1ccccc1OC(=O)N(C)SN(C)C(=O)ON=C(C(=O)N(C)C)C(C)=NOC.
What is the InChIKey of (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
The InChIKey is YDTCQOWKYGJRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7S/c1-8-13-30-15-11-9-10-12-16(15)31-19(27)24(5)33-25(6)20(28)32-22-17(14(2)21-29-7)18(26)23(3)4/h1,9-12H,13H2,2-7H3.
What are the key properties of (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate?
(2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate has a molecular weight of 479.52 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-2-ynoxyphenyl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 54502991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).